718 SMILES Strings for GTPase KRas [G12S]

Compound Name
SMILES String
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccc(CN2CC[C@@H](O)C2)cc1 |r|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(N)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccccc1CCOC |r,wU:21.40,39.47,wD:13.18,47.51,(-7.19,-7.73,;-7.96,-6.4,;-7.19,-5.06,;-8.09,-3.82,;-7.19,-2.57,;-7.19,-1.03,;-5.85,-.26,;-4.37,.14,;-4.76,-1.35,;-5.71,1.57,;-4.37,2.34,;-4.37,3.88,;-5.71,4.65,;-3.04,4.65,;-3.04,6.19,;-1.71,6.96,;-.37,6.19,;-.37,4.65,;-1.71,3.88,;.96,3.88,;2.29,4.65,;.96,2.34,;-.37,1.57,;-.37,.03,;.96,-.74,;.96,-2.28,;2.29,-3.05,;-.37,-3.05,;-1.71,-2.28,;-1.71,-.74,;-3.05,-3.05,;-3.05,-4.59,;-4.39,-5.36,;-5.72,-4.59,;-5.72,-3.05,;-4.39,-2.28,;2.29,1.57,;3.63,2.34,;3.63,3.88,;4.96,1.57,;4.96,.03,;6.29,-.74,;3.63,-.74,;6.29,2.34,;6.29,3.88,;7.63,1.57,;7.63,.03,;8.96,2.34,;10.43,1.86,;11.33,3.11,;10.43,4.36,;8.96,3.88,;10.83,5.84,;9.74,6.93,;12.31,6.24,;12.71,7.73,;-9.63,-3.82,;-10.4,-5.15,;-11.94,-5.15,;-12.71,-3.82,;-11.94,-2.48,;-10.4,-2.48,;-9.63,-1.15,;-10.4,.19,;-9.63,1.52,;-10.4,2.85,)|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccc(CN(C)C)cc1 |r|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccccc1CO |r,wU:21.40,39.47,wD:13.18,47.51,(-7.19,-7.73,;-7.96,-6.4,;-7.19,-5.06,;-8.09,-3.82,;-7.19,-2.57,;-7.19,-1.03,;-5.85,-.26,;-4.37,.14,;-4.76,-1.35,;-5.71,1.57,;-4.37,2.34,;-4.37,3.88,;-5.71,4.65,;-3.04,4.65,;-3.04,6.19,;-1.71,6.96,;-.37,6.19,;-.37,4.65,;-1.71,3.88,;.96,3.88,;2.29,4.65,;.96,2.34,;-.37,1.57,;-.37,.03,;.96,-.74,;.96,-2.28,;2.29,-3.05,;-.37,-3.05,;-1.71,-2.28,;-1.71,-.74,;-3.05,-3.05,;-3.05,-4.59,;-4.39,-5.36,;-5.72,-4.59,;-5.72,-3.05,;-4.39,-2.28,;2.29,1.57,;3.63,2.34,;3.63,3.88,;4.96,1.57,;4.96,.03,;6.29,-.74,;3.63,-.74,;6.29,2.34,;6.29,3.88,;7.63,1.57,;7.63,.03,;8.96,2.34,;10.43,1.86,;11.33,3.11,;10.43,4.36,;8.96,3.88,;10.83,5.84,;9.74,6.93,;12.31,6.24,;12.71,7.73,;-9.63,-3.82,;-10.4,-5.15,;-11.94,-5.15,;-12.71,-3.82,;-11.94,-2.48,;-10.4,-2.48,;-9.63,-1.15,;-10.4,.19,)|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccccc1CN(C)C |r,wU:21.40,39.47,wD:13.18,47.51,(-7.19,-7.73,;-7.96,-6.4,;-7.19,-5.06,;-8.09,-3.82,;-7.19,-2.57,;-7.19,-1.03,;-5.85,-.26,;-4.37,.14,;-4.76,-1.35,;-5.71,1.57,;-4.37,2.34,;-4.37,3.88,;-5.71,4.65,;-3.04,4.65,;-3.04,6.19,;-1.71,6.96,;-.37,6.19,;-.37,4.65,;-1.71,3.88,;.96,3.88,;2.29,4.65,;.96,2.34,;-.37,1.57,;-.37,.03,;.96,-.74,;.96,-2.28,;2.29,-3.05,;-.37,-3.05,;-1.71,-2.28,;-1.71,-.74,;-3.05,-3.05,;-3.05,-4.59,;-4.39,-5.36,;-5.72,-4.59,;-5.72,-3.05,;-4.39,-2.28,;2.29,1.57,;3.63,2.34,;3.63,3.88,;4.96,1.57,;4.96,.03,;6.29,-.74,;3.63,-.74,;6.29,2.34,;6.29,3.88,;7.63,1.57,;7.63,.03,;8.96,2.34,;10.43,1.86,;11.33,3.11,;10.43,4.36,;8.96,3.88,;10.83,5.84,;9.74,6.93,;12.31,6.24,;12.71,7.73,;-9.63,-3.82,;-10.4,-5.15,;-11.94,-5.15,;-12.71,-3.82,;-11.94,-2.48,;-10.4,-2.48,;-9.63,-1.15,;-10.4,.19,;-11.94,.19,;-9.63,1.52,)|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C1CCOCC1)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccccc1CCOC |r,wU:21.40,39.51,wD:13.18,50.55,(-7.19,-7.73,;-7.96,-6.4,;-7.19,-5.06,;-8.09,-3.82,;-7.19,-2.57,;-7.19,-1.03,;-5.85,-.26,;-4.37,.14,;-4.76,-1.35,;-5.71,1.57,;-4.37,2.34,;-4.37,3.88,;-5.71,4.65,;-3.04,4.65,;-3.04,6.19,;-1.71,6.96,;-.37,6.19,;-.37,4.65,;-1.71,3.88,;.96,3.88,;2.29,4.65,;.96,2.34,;-.37,1.57,;-.37,.03,;.96,-.74,;.96,-2.28,;2.29,-3.05,;-.37,-3.05,;-1.71,-2.28,;-1.71,-.74,;-3.05,-3.05,;-3.05,-4.59,;-4.39,-5.36,;-5.72,-4.59,;-5.72,-3.05,;-4.39,-2.28,;2.29,1.57,;3.63,2.34,;3.63,3.88,;4.96,1.57,;4.96,.03,;3.87,-1.06,;4.27,-2.55,;5.76,-2.95,;6.85,-1.86,;6.45,-.37,;6.29,2.34,;6.29,3.88,;7.63,1.57,;7.63,.03,;8.96,2.34,;10.43,1.86,;11.33,3.11,;10.43,4.36,;8.96,3.88,;10.83,5.84,;9.74,6.93,;12.31,6.24,;12.71,7.73,;-9.63,-3.82,;-10.4,-5.15,;-11.94,-5.15,;-12.71,-3.82,;-11.94,-2.48,;-10.4,-2.48,;-9.63,-1.15,;-10.4,.19,;-9.63,1.52,;-10.4,2.85,)|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(OC(=O)CCN4CCN(C)CC4)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccccc1CCOC |r,wU:21.52,50.59,wD:13.18,58.63,(-7.19,-7.73,;-7.96,-6.4,;-7.19,-5.06,;-8.09,-3.82,;-7.19,-2.57,;-7.19,-1.03,;-5.85,-.26,;-4.37,.14,;-4.76,-1.35,;-5.71,1.57,;-4.37,2.34,;-4.37,3.88,;-5.71,4.65,;-3.04,4.65,;-3.04,6.19,;-1.71,6.96,;-.37,6.19,;-.37,4.65,;-1.71,3.88,;.96,3.88,;2.29,4.65,;.96,2.34,;-.37,1.57,;-.37,.03,;.96,-.74,;.96,-2.28,;2.29,-3.05,;2.29,-4.59,;.96,-5.36,;3.63,-5.36,;4.96,-4.59,;6.29,-5.36,;6.29,-6.9,;7.63,-7.67,;8.96,-6.9,;10.3,-7.67,;8.96,-5.36,;7.63,-4.59,;-.37,-3.05,;-1.71,-2.28,;-1.71,-.74,;-3.05,-3.05,;-3.05,-4.59,;-4.39,-5.36,;-5.72,-4.59,;-5.72,-3.05,;-4.39,-2.28,;2.29,1.57,;3.63,2.34,;3.63,3.88,;4.96,1.57,;4.96,.03,;6.29,-.74,;3.63,-.74,;6.29,2.34,;6.29,3.88,;7.63,1.57,;7.63,.03,;8.96,2.34,;10.43,1.86,;11.33,3.11,;10.43,4.36,;8.96,3.88,;10.83,5.84,;9.74,6.93,;12.31,6.24,;12.71,7.73,;-9.63,-3.82,;-10.4,-5.15,;-11.94,-5.15,;-12.71,-3.82,;-11.94,-2.48,;-10.4,-2.48,;-9.63,-1.15,;-10.4,.19,;-9.63,1.52,;-10.4,2.85,)|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(OC(=O)CN)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccccc1CCOC |r,wU:21.44,43.51,wD:13.18,51.55,(-7.19,-7.73,;-7.96,-6.4,;-7.19,-5.06,;-8.09,-3.82,;-7.19,-2.57,;-7.19,-1.03,;-5.85,-.26,;-4.37,.14,;-4.76,-1.35,;-5.71,1.57,;-4.37,2.34,;-4.37,3.88,;-5.71,4.65,;-3.04,4.65,;-3.04,6.19,;-1.71,6.96,;-.37,6.19,;-.37,4.65,;-1.71,3.88,;.96,3.88,;2.29,4.65,;.96,2.34,;-.37,1.57,;-.37,.03,;.96,-.74,;.96,-2.28,;2.29,-3.05,;3.63,-2.28,;2.86,-.95,;4.96,-3.05,;6.29,-2.28,;-.37,-3.05,;-1.71,-2.28,;-1.71,-.74,;-3.05,-3.05,;-3.05,-4.59,;-4.39,-5.36,;-5.72,-4.59,;-5.72,-3.05,;-4.39,-2.28,;2.29,1.57,;3.63,2.34,;3.63,3.88,;4.96,1.57,;4.96,.03,;6.29,-.74,;3.63,-.74,;6.29,2.34,;6.29,3.88,;7.63,1.57,;7.63,.03,;8.96,2.34,;10.43,1.86,;11.33,3.11,;10.43,4.36,;8.96,3.88,;10.83,5.84,;9.74,6.93,;12.31,6.24,;12.71,7.73,;-9.63,-3.82,;-10.4,-5.15,;-11.94,-5.15,;-12.71,-3.82,;-11.94,-2.48,;-10.4,-2.48,;-9.63,-1.15,;-10.4,.19,;-9.63,1.52,;-10.4,2.85,)|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(cc(O)c3F)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccccc1CCOC |r,wU:21.41,40.48,wD:13.18,48.52,(-7.19,-7.73,;-7.96,-6.4,;-7.19,-5.06,;-8.09,-3.82,;-7.19,-2.57,;-7.19,-1.03,;-5.85,-.26,;-4.37,.14,;-4.76,-1.35,;-5.71,1.57,;-4.37,2.34,;-4.37,3.88,;-5.71,4.65,;-3.04,4.65,;-3.04,6.19,;-1.71,6.96,;-.37,6.19,;-.37,4.65,;-1.71,3.88,;.96,3.88,;2.29,4.65,;.96,2.34,;-.37,1.57,;-.37,.03,;-1.71,-.74,;-1.71,-2.28,;-.37,-3.05,;.96,-2.28,;2.29,-3.05,;.96,-.74,;2.5,-.74,;-3.05,-3.05,;-3.05,-4.59,;-4.39,-5.36,;-5.72,-4.59,;-5.72,-3.05,;-4.39,-2.28,;2.29,1.57,;3.63,2.34,;3.63,3.88,;4.96,1.57,;4.96,.03,;6.29,-.74,;3.63,-.74,;6.29,2.34,;6.29,3.88,;7.63,1.57,;7.63,.03,;8.96,2.34,;10.43,1.86,;11.33,3.11,;10.43,4.36,;8.96,3.88,;10.83,5.84,;9.74,6.93,;12.31,6.24,;12.71,7.73,;-9.63,-3.82,;-10.4,-5.15,;-11.94,-5.15,;-12.71,-3.82,;-11.94,-2.48,;-10.4,-2.48,;-9.63,-1.15,;-10.4,.19,;-9.63,1.52,;-10.4,2.85,)|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1ccc(CN2CCCC2)cc1 |r|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCN(CC1)C(=O)C=C)-c1ccccc1CCOC |r,wU:21.40,39.47,wD:13.18,(-7.98,-7.34,;-8.75,-6.01,;-7.98,-4.68,;-8.88,-3.43,;-7.98,-2.18,;-7.98,-.64,;-6.65,.13,;-5.16,.52,;-5.56,-.96,;-6.5,1.95,;-5.17,2.72,;-5.17,4.26,;-6.5,5.03,;-3.83,5.03,;-3.83,6.57,;-2.5,7.34,;-1.17,6.57,;-1.17,5.03,;-2.5,4.26,;.17,4.26,;1.5,5.03,;.17,2.72,;-1.17,1.95,;-1.17,.41,;.17,-.36,;.17,-1.9,;1.5,-2.67,;-1.17,-2.67,;-2.5,-1.9,;-2.5,-.36,;-3.85,-2.66,;-3.85,-4.2,;-5.18,-4.97,;-6.51,-4.2,;-6.51,-2.66,;-5.18,-1.89,;1.5,1.95,;2.83,2.72,;2.83,4.26,;4.17,1.95,;4.17,.41,;5.5,-.36,;2.83,-.36,;5.5,2.72,;5.5,4.26,;6.84,1.95,;6.84,.41,;8.17,2.72,;8.17,1.18,;9.5,1.95,;10.84,2.72,;10.84,4.26,;9.5,5.03,;8.17,4.26,;12.17,5.03,;12.17,6.57,;13.5,4.26,;13.5,2.72,;-10.42,-3.43,;-11.19,-4.76,;-12.73,-4.76,;-13.5,-3.43,;-12.73,-2.1,;-11.19,-2.1,;-10.42,-.76,;-11.19,.57,;-10.42,1.9,;-11.19,3.24,)|
COCCc1ccccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc(n1C(C)(C)C#N)c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C |r,wU:28.54,52.61,wD:20.26,60.65,(-10.4,3.35,;-9.63,2.02,;-10.4,.68,;-9.63,-.65,;-10.4,-1.98,;-11.94,-1.98,;-12.71,-3.32,;-11.94,-4.65,;-10.4,-4.65,;-9.63,-3.32,;-8.09,-3.32,;-7.19,-2.07,;-7.19,-.53,;-5.85,.24,;-4.37,.64,;-4.76,-.85,;-5.71,2.07,;-4.37,2.84,;-4.37,4.38,;-5.71,5.15,;-3.04,5.15,;-3.04,6.69,;-1.71,7.46,;-.37,6.69,;-.37,5.15,;-1.71,4.38,;.96,4.38,;2.29,5.15,;.96,2.84,;-.37,2.07,;-.37,.53,;.96,-.24,;.96,-1.78,;2.29,-2.55,;-.37,-2.55,;-1.71,-1.78,;-1.71,-.24,;-3.05,-2.55,;-3.05,-4.09,;-4.39,-4.86,;-5.72,-4.09,;-7.19,-4.56,;-7.58,-6.05,;-9.07,-6.45,;-7.98,-7.54,;-6.5,-7.14,;-5.41,-8.23,;-5.72,-2.55,;-4.39,-1.78,;2.29,2.07,;3.63,2.84,;3.63,4.38,;4.96,2.07,;4.96,.53,;6.29,-.24,;3.63,-.24,;6.29,2.84,;6.29,4.38,;7.63,2.07,;7.63,.53,;8.96,2.84,;10.43,2.36,;11.33,3.61,;10.43,4.85,;8.96,4.38,;10.83,6.34,;9.74,7.43,;12.31,6.74,;12.71,8.23,)|
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCCN(CC1)C(=O)C=C)-c1ccccc1CCOC |r,wU:21.40,39.47,wD:13.18,(-8.2,-7.45,;-8.97,-6.11,;-8.2,-4.78,;-9.11,-3.53,;-8.2,-2.29,;-8.2,-.75,;-6.87,.02,;-5.38,.42,;-5.78,-1.07,;-6.73,1.85,;-5.39,2.62,;-5.39,4.16,;-6.73,4.93,;-4.06,4.93,;-4.06,6.47,;-2.73,7.24,;-1.39,6.47,;-1.39,4.93,;-2.73,4.16,;-.06,4.16,;1.28,4.93,;-.06,2.62,;-1.39,1.85,;-1.39,.31,;-.06,-.46,;-.06,-2,;1.28,-2.77,;-1.39,-2.77,;-2.73,-2,;-2.73,-.46,;-4.07,-2.76,;-4.07,-4.3,;-5.41,-5.07,;-6.74,-4.3,;-6.74,-2.76,;-5.41,-1.99,;1.28,1.85,;2.61,2.62,;2.61,4.16,;3.94,1.85,;3.94,.31,;5.28,-.46,;2.61,-.46,;5.28,2.62,;5.28,4.16,;6.61,1.85,;6.61,.31,;7.94,2.62,;9.15,1.66,;10.65,2,;11.32,3.39,;10.65,4.78,;9.15,5.12,;7.94,4.16,;11.42,6.11,;10.65,7.45,;12.96,6.11,;13.73,4.78,;-10.65,-3.53,;-11.42,-4.87,;-12.96,-4.87,;-13.73,-3.53,;-12.96,-2.2,;-11.42,-2.2,;-10.65,-.87,;-11.42,.47,;-10.65,1.8,;-11.42,3.14,)|
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CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cccnc1 |r|
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