Compile Data Set for Download or QSAR

Found 8045 hits with Last Name = 'gill' and Initial = 'al'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139913 (US8895745, 375) Show SMILES Cn1cnc(c1)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C20H17F3N6O/c1-28-10-16(26-12-28)13-5-6-29-17(9-24-18(29)8-13)14-3-2-4-15(7-14)27-19(30)25-11-20(21,22)23/h2-10,12H,11H2,1H3,(H2,25,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.490	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139918 (US8895745, 401) Show SMILES OCCn1cc(cn1)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C21H19F3N6O2/c22-21(23,24)13-26-20(32)28-17-3-1-2-15(8-17)18-11-25-19-9-14(4-5-30(18)19)16-10-27-29(12-16)6-7-31/h1-5,8-12,31H,6-7,13H2,(H2,26,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.704	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139909 (US8895745, 310) Show SMILES Cc1nnc(s1)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C19H15F3N6OS/c1-11-26-27-17(30-11)13-5-6-28-15(9-23-16(28)8-13)12-3-2-4-14(7-12)25-18(29)24-10-19(20,21)22/h2-9H,10H2,1H3,(H2,24,25,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.780	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139914 (US8895745, 378) Show SMILES Cc1c(nnn1C)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C20H18F3N7O/c1-12-18(27-28-29(12)2)14-6-7-30-16(10-24-17(30)9-14)13-4-3-5-15(8-13)26-19(31)25-11-20(21,22)23/h3-10H,11H2,1-2H3,(H2,25,26,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.790	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11 (Homo sapiens (Human))	BDBM527814 ((3S,4S)-8-(8-((2- amino-3- chloropyridin-4- yl)thi...) Show SMILES C[C@@H]1OCC2(CCN(CC2)c2ncc(Sc3ccnc(N)c3Cl)c3nccn23)[C@@H]1N |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q24X5CRG
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139920 (US8895745, 412) Show SMILES Cc1nc(c(C)n1C)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C22H21F3N6O/c1-13-20(28-14(2)30(13)3)16-7-8-31-18(11-26-19(31)10-16)15-5-4-6-17(9-15)29-21(32)27-12-22(23,24)25/h4-11H,12H2,1-3H3,(H2,27,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.24	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM13534 (CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aurora kinase A (Homo sapiens (Human))	BDBM27083 (1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...) Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139924 (US8895745, 402) Show SMILES NCCn1cc(cn1)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C21H20F3N7O/c22-21(23,24)13-27-20(32)29-17-3-1-2-15(8-17)18-11-26-19-9-14(4-6-31(18)19)16-10-28-30(12-16)7-5-25/h1-4,6,8-12H,5,7,13,25H2,(H2,27,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.60	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139915 (US8895745, 384) Show SMILES FC(F)(F)CNC(=O)Nc1cccc(c1)-c1cnc2cc(ccn12)-c1nncs1 Show InChI InChI=1S/C18H13F3N6OS/c19-18(20,21)9-23-17(28)25-13-3-1-2-11(6-13)14-8-22-15-7-12(4-5-27(14)15)16-26-24-10-29-16/h1-8,10H,9H2,(H2,23,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.90	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50394015 (CHEMBL2158468) Show SMILES CCCSc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N(C)C |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(1.9,-44.89,;.56,-45.66,;-.77,-44.89,;-.77,-43.35,;-2.11,-42.59,;-3.45,-43.36,;-4.78,-42.59,;-4.78,-41.04,;-3.45,-40.27,;-2.11,-41.04,;-.78,-40.26,;-.79,-38.72,;.55,-41.03,;1.88,-40.25,;3.05,-38.95,;4.39,-39.41,;5.78,-39.04,;4.79,-40.33,;3.37,-39.8,;3.34,-38.2,;4.35,-36.96,;4.34,-35.41,;5.76,-37.51,;3.01,-37.46,;-6.11,-43.36,;-7.45,-42.59,;-6.12,-44.9,)| Show InChI InChI=1S/C21H31N3O2S/c1-4-7-27-20-16(5-6-17(22-20)24(2)3)19(25)23-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h5-6,13-15,18,26H,4,7-12H2,1-3H3,(H,23,25)/t13?,14?,15?,18-,21-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 11betaHSD1 by HTRF assay				Bioorg Med Chem Lett 22: 6756-61 (2012) Article DOI: 10.1016/j.bmcl.2012.08.070 BindingDB Entry DOI: 10.7270/Q23R0V0G
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139921 (US8895745, 416) Show SMILES Cc1cn(cn1)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C20H17F3N6O/c1-13-10-28(12-26-13)16-5-6-29-17(9-24-18(29)8-16)14-3-2-4-15(7-14)27-19(30)25-11-20(21,22)23/h2-10,12H,11H2,1H3,(H2,25,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.18	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139922 (US8895745, 421) Show SMILES Cc1ccc(nn1)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C21H17F3N6O/c1-13-5-6-17(29-28-13)14-7-8-30-18(11-25-19(30)10-14)15-3-2-4-16(9-15)27-20(31)26-12-21(22,23)24/h2-11H,12H2,1H3,(H2,26,27,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27083 (1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...) Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27082 (1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-...) Show SMILES Fc1ccccc1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50394013 (CHEMBL2158466) Show SMILES CCCSc1nc(NC)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:15.15,wD:22.24,TLB:19:20:25:17.18.24,19:18:15.20.21:25,23:22:15:17.19.18,THB:14:15:25:17.18.24,24:18:15:21.22.25,24:22:15:17.19.18,(1.31,-29.92,;-.02,-30.69,;-1.35,-29.92,;-1.36,-28.38,;-2.69,-27.61,;-4.03,-28.39,;-5.36,-27.62,;-6.7,-28.38,;-8.03,-27.61,;-5.36,-26.07,;-4.03,-25.3,;-2.7,-26.06,;-1.37,-25.29,;-1.37,-23.75,;-.03,-26.05,;1.3,-25.28,;2.47,-23.97,;3.81,-24.44,;5.19,-24.06,;4.2,-25.36,;2.79,-24.82,;2.75,-23.23,;3.77,-21.98,;3.76,-20.44,;5.18,-22.54,;2.43,-22.49,)| Show InChI InChI=1S/C20H29N3O2S/c1-3-6-26-19-15(4-5-16(21-2)22-19)18(24)23-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h4-5,12-14,17,25H,3,6-11H2,1-2H3,(H,21,22)(H,23,24)/t12?,13?,14?,17-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 11betaHSD1 by HTRF assay				Bioorg Med Chem Lett 22: 6756-61 (2012) Article DOI: 10.1016/j.bmcl.2012.08.070 BindingDB Entry DOI: 10.7270/Q23R0V0G
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139908 (US8895745, 59) Show SMILES Fc1ccc(cc1)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C22H16F4N4O/c23-17-6-4-14(5-7-17)15-8-9-30-19(12-27-20(30)11-15)16-2-1-3-18(10-16)29-21(31)28-13-22(24,25)26/h1-12H,13H2,(H2,28,29,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139923 (US8895745, 422) Show SMILES FC(F)(F)CNC(=O)Nc1cccc(c1)-c1cnc2cc(ccn12)-c1ncns1 Show InChI InChI=1S/C18H13F3N6OS/c19-18(20,21)9-23-17(28)26-13-3-1-2-11(6-13)14-8-22-15-7-12(4-5-27(14)15)16-24-10-25-29-16/h1-8,10H,9H2,(H2,23,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27079 (N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...) Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 Show InChI InChI=1S/C22H22N6O2/c29-22(16-4-2-1-3-5-16)26-19-13-23-27-20(19)21-24-17-7-6-15(12-18(17)25-21)14-28-8-10-30-11-9-28/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Son of sevenless homolog 1 [564-1049] ()	BDBM525146 (US11168102, Example 32-31.) Show SMILES CO[C@@]1(CCN([C@@H](C)C1)C(C)=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2n(C)c1=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.53	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Using a GE Biacore 8K SPR instrument, avi-tagged SOS1 catalytic domain protein was immobilized to a level of approximately 6000 response units (RU) o...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J3D
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50394014 (CHEMBL2158467) Show SMILES CCCSc1nc(NC)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:15.15,wD:22.24,TLB:19:20:25:17.18.24,19:18:15.20.21:25,23:22:15:17.19.18,THB:14:15:25:17.18.24,24:18:15:21.22.25,24:22:15:17.19.18,(21.02,-29.8,;19.69,-30.57,;18.35,-29.81,;18.35,-28.27,;17.02,-27.5,;15.68,-28.27,;14.35,-27.5,;13.01,-28.27,;11.68,-27.5,;14.35,-25.95,;15.68,-25.18,;17.01,-25.95,;18.34,-25.17,;18.34,-23.63,;19.68,-25.94,;21.01,-25.16,;22.18,-23.86,;23.51,-24.32,;24.9,-23.95,;23.91,-25.24,;22.5,-24.71,;22.46,-23.12,;23.48,-21.87,;23.47,-20.32,;24.88,-22.42,;22.14,-22.37,)| Show InChI InChI=1S/C19H28N4O2S/c1-3-4-26-17-14(10-21-18(20-2)23-17)16(24)22-15-12-5-11-6-13(15)9-19(25,7-11)8-12/h10-13,15,25H,3-9H2,1-2H3,(H,22,24)(H,20,21,23)/t11?,12?,13?,15-,19-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 11betaHSD1 by HTRF assay				Bioorg Med Chem Lett 22: 6756-61 (2012) Article DOI: 10.1016/j.bmcl.2012.08.070 BindingDB Entry DOI: 10.7270/Q23R0V0G
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50394016 (CHEMBL2158469) Show SMILES CCCSc1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N(C)C |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(23.18,-44.42,;21.85,-45.2,;20.52,-44.43,;20.51,-42.89,;19.18,-42.12,;17.84,-42.89,;16.51,-42.12,;16.51,-40.58,;17.84,-39.81,;19.17,-40.57,;20.5,-39.79,;20.5,-38.25,;21.84,-40.56,;23.17,-39.79,;24.34,-38.48,;25.68,-38.94,;27.07,-38.57,;26.08,-39.87,;24.66,-39.33,;24.62,-37.74,;25.64,-36.49,;25.63,-34.95,;27.05,-37.04,;24.3,-36.99,;15.17,-42.89,;13.84,-42.12,;15.17,-44.43,)| Show InChI InChI=1S/C20H30N4O2S/c1-4-5-27-18-15(11-21-19(23-18)24(2)3)17(25)22-16-13-6-12-7-14(16)10-20(26,8-12)9-13/h11-14,16,26H,4-10H2,1-3H3,(H,22,25)/t12?,13?,14?,16-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 11betaHSD1 by HTRF assay				Bioorg Med Chem Lett 22: 6756-61 (2012) Article DOI: 10.1016/j.bmcl.2012.08.070 BindingDB Entry DOI: 10.7270/Q23R0V0G
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50394017 (CHEMBL2158470) Show SMILES CCCSc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(2.84,-3.33,;1.5,-4.1,;.17,-3.33,;.17,-1.79,;-1.17,-1.02,;-2.5,-1.79,;-3.84,-1.02,;-3.84,.52,;-2.51,1.29,;-1.17,.53,;.16,1.3,;.15,2.84,;1.49,.54,;2.82,1.31,;3.99,2.62,;5.33,2.15,;6.72,2.53,;5.73,1.23,;4.31,1.77,;4.28,3.36,;5.29,4.61,;5.28,6.15,;6.7,4.06,;3.96,4.1,;-5.17,-1.8,;-6.5,-1.02,;-7.83,-1.78,;-7.84,-3.32,;-6.51,-4.1,;-5.17,-3.33,)| Show InChI InChI=1S/C23H33N3O3S/c1-2-9-30-22-18(3-4-19(24-22)26-5-7-29-8-6-26)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h3-4,15-17,20,28H,2,5-14H2,1H3,(H,25,27)/t15?,16?,17?,20-,23-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 11betaHSD1 by HTRF assay				Bioorg Med Chem Lett 22: 6756-61 (2012) Article DOI: 10.1016/j.bmcl.2012.08.070 BindingDB Entry DOI: 10.7270/Q23R0V0G
					More data for this Ligand-Target Pair
Fibroblast growth factor receptor 3 (Homo sapiens (Human))	BDBM139917 (US8895745, 399) Show SMILES Cc1nsc(n1)-c1ccn2c(cnc2c1)-c1cccc(NC(=O)NCC(F)(F)F)c1 Show InChI InChI=1S/C19H15F3N6OS/c1-11-25-17(30-27-11)13-5-6-28-15(9-23-16(28)8-13)12-3-2-4-14(7-12)26-18(29)24-10-19(20,21)22/h2-9H,10H2,1H3,(H2,24,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.74	n/a	n/a	n/a	n/a	7.5	n/a
Astex Therapeutics Limited US Patent					Assay Description Enzymes (from Upstate) were prepared at 2x final concentration in 1x kinase assay buffer (as described below). Enzymes were then incubated with test ...				US Patent US8895745 (2014) BindingDB Entry DOI: 10.7270/Q2833QQC
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM525147 (US11168102, Example 32-32.) Show SMILES COC1(CCN(CC1)C(C)=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)nc(C)nc2n(C)c1=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.77	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Using a GE Biacore 8K SPR instrument, avi-tagged SOS1 catalytic domain protein was immobilized to a level of approximately 6000 response units (RU) o...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J3D
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM27084 (1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3...) Show SMILES O=C(NC1CCCCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H29N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h6-7,12-13,16H,1-5,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	8.5	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27084 (1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3...) Show SMILES O=C(NC1CCCCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 Show InChI InChI=1S/C22H29N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h6-7,12-13,16H,1-5,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (docked)
Son of sevenless homolog 1 [564-1049] ()	BDBM525070 (US11168102, Example 18.) Show SMILES C[C@@H](Nc1nc(C)nc2n(C)c(=O)c(cc12)C1CCN(C)CC1F)c1cccc(C(F)F)c1F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.79	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Using a GE Biacore 8K SPR instrument, avi-tagged SOS1 catalytic domain protein was immobilized to a level of approximately 6000 response units (RU) o...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J3D
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM27078 (N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...) Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1 Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	7.0	22
Astex					Assay Description Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...				J Med Chem 52: 379-88 (2009) Article DOI: 10.1021/jm800984v BindingDB Entry DOI: 10.7270/Q2P55KT7
					More data for this Ligand-Target Pair				3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM50394000 (CHEMBL2158481) Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1ccc(nc1C1CC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.27.3,27:26:6:4.3.2,THB:8:7:6:4.3.2,27:3:7.26.28:6,2:3:7:28.1.6,2:1:7:4.27.3,(5.69,-7.49,;5.71,-9.03,;7.11,-9.59,;7.13,-11.11,;5.74,-11.49,;4.4,-11.02,;4.37,-9.54,;3.23,-12.33,;1.91,-13.1,;.57,-12.34,;.56,-10.8,;-.76,-13.11,;-2.1,-12.35,;-3.42,-13.12,;-3.43,-14.67,;-2.09,-15.44,;-.76,-14.66,;.58,-15.43,;1.35,-16.76,;2.12,-15.43,;-4.76,-15.44,;-6.09,-14.66,;-7.42,-15.42,;-7.43,-16.97,;-6.1,-17.74,;-4.76,-16.98,;4.73,-11.87,;6.14,-12.41,;4.69,-10.28,)| Show InChI InChI=1S/C23H31N3O3/c27-22(25-20-16-9-14-10-17(20)13-23(28,11-14)12-16)18-3-4-19(24-21(18)15-1-2-15)26-5-7-29-8-6-26/h3-4,14-17,20,28H,1-2,5-13H2,(H,25,27)/t14?,16?,17?,20-,23-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of mouse 11betaHSD1 by HTRF assay				Bioorg Med Chem Lett 22: 6756-61 (2012) Article DOI: 10.1016/j.bmcl.2012.08.070 BindingDB Entry DOI: 10.7270/Q23R0V0G
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM525148 (US11168102, Example 32-51.) Show SMILES CO[C@@]1(CCN([C@H](C)C1)C(C)=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2n(C)c1=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6.77	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Using a GE Biacore 8K SPR instrument, avi-tagged SOS1 catalytic domain protein was immobilized to a level of approximately 6000 response units (RU) o...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J3D
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50394011 (CHEMBL2158464) Show SMILES CCCSc1nc(C)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:18:19:24:16.17.23,18:17:14.19.20:24,22:21:14:16.18.17,THB:13:14:24:16.17.23,23:17:14:20.21.24,23:21:14:16.18.17,(1.43,-17.15,;.1,-17.92,;-1.24,-17.15,;-1.24,-15.61,;-2.58,-14.84,;-3.91,-15.62,;-5.25,-14.84,;-6.58,-15.61,;-5.24,-13.3,;-3.92,-12.53,;-2.58,-13.29,;-1.25,-12.52,;-1.26,-10.98,;.09,-13.28,;1.41,-12.51,;2.58,-11.2,;3.92,-11.67,;5.31,-11.29,;4.32,-12.59,;2.91,-12.05,;2.87,-10.46,;3.89,-9.21,;3.87,-7.67,;5.29,-9.77,;2.55,-9.72,)| Show InChI InChI=1S/C20H28N2O2S/c1-3-6-25-19-16(5-4-12(2)21-19)18(23)22-17-14-7-13-8-15(17)11-20(24,9-13)10-14/h4-5,13-15,17,24H,3,6-11H2,1-2H3,(H,22,23)/t13?,14?,15?,17-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 11betaHSD1 by HTRF assay				Bioorg Med Chem Lett 22: 6756-61 (2012) Article DOI: 10.1016/j.bmcl.2012.08.070 BindingDB Entry DOI: 10.7270/Q23R0V0G
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM525132 (US11168102, Example 57.) Show SMILES C[C@@H](Nc1ncnc2n(C)c(=O)c(cc12)C1(F)CCS(=O)(CC1)=NC1CC1)c1cccc(C(F)F)c1F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.65	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Using a GE Biacore 8K SPR instrument, avi-tagged SOS1 catalytic domain protein was immobilized to a level of approximately 6000 response units (RU) o...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J3D
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM525055 (US11168102, Example 8-4.) Show SMILES C[C@@H](Nc1ncnc2n(C)c(=O)c(cc12)C1CCN(CCF)CC1)c1cccc(C(F)F)c1F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.66	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Using a GE Biacore 8K SPR instrument, avi-tagged SOS1 catalytic domain protein was immobilized to a level of approximately 6000 response units (RU) o...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J3D
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM525128 (US11168102, Example 32-19.) Show SMILES CO[C@@]1(CCN(C1)C(C)=O)c1cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc2n(C)c1=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.82	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Using a GE Biacore 8K SPR instrument, avi-tagged SOS1 catalytic domain protein was immobilized to a level of approximately 6000 response units (RU) o...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J3D
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50394010 (CHEMBL2158007) Show SMILES CCCSc1ncncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(16.53,-3.98,;15.2,-4.75,;13.87,-3.98,;13.86,-2.44,;12.53,-1.68,;11.19,-2.45,;9.86,-1.68,;9.86,-.13,;11.19,.64,;12.52,-.13,;13.85,.65,;13.85,2.19,;15.19,-.12,;16.52,.66,;17.69,1.97,;19.03,1.5,;20.42,1.87,;19.43,.58,;18.01,1.12,;17.97,2.71,;18.99,3.95,;18.98,5.5,;20.4,3.4,;17.65,3.45,)| Show InChI InChI=1S/C18H25N3O2S/c1-2-3-24-17-14(9-19-10-20-17)16(22)21-15-12-4-11-5-13(15)8-18(23,6-11)7-12/h9-13,15,23H,2-8H2,1H3,(H,21,22)/t11?,12?,13?,15-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human 11betaHSD1 by HTRF assay				Bioorg Med Chem Lett 22: 6756-61 (2012) Article DOI: 10.1016/j.bmcl.2012.08.070 BindingDB Entry DOI: 10.7270/Q23R0V0G
					More data for this Ligand-Target Pair
Son of sevenless homolog 1 [564-1049] ()	BDBM524861 (US11168102, Example 1.) Show SMILES C[C@@H](Nc1ncnc2n(C)c(=O)c(cc12)C1=CCNCC1)c1cc(N)cc(c1)C(F)(F)F |r,t:17| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Using a GE Biacore 8K SPR instrument, avi-tagged SOS1 catalytic domain protein was immobilized to a level of approximately 6000 response units (RU) o...				Citation and Details BindingDB Entry DOI: 10.7270/Q21V5J3D
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591644 (US11566007, Example A323) Show SMILES CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N1CCC2(CN(C2)C(=O)C#CC(C)(C)N(C)C)C1=O)-c1cccnc1[C@H](C)OC |r,wU:21.38,37.45,66.74,wD:13.18,(-8.84,-7.34,;-9.61,-6.01,;-8.84,-4.68,;-9.75,-3.43,;-8.84,-2.18,;-8.84,-.64,;-7.51,.13,;-6.02,.52,;-6.42,-.96,;-7.37,1.95,;-6.03,2.72,;-6.03,4.26,;-7.37,5.03,;-4.7,5.03,;-4.7,6.57,;-3.36,7.34,;-2.03,6.57,;-2.03,5.03,;-3.36,4.26,;-.7,4.26,;.64,5.03,;-.7,2.72,;-2.03,1.95,;-2.03,.41,;-3.36,-.36,;-3.36,-1.94,;-2.03,-2.67,;-.7,-.36,;-4.71,-2.66,;-4.71,-4.2,;-6.05,-4.97,;-7.38,-4.2,;-7.38,-2.66,;-6.05,-1.89,;.64,1.95,;1.97,2.72,;1.97,4.26,;3.3,1.95,;3.3,.41,;4.64,-.36,;1.97,-.36,;4.64,2.72,;4.64,4.26,;6.1,4.74,;7.01,3.49,;8.1,2.41,;9.19,3.49,;8.1,4.58,;10.73,3.49,;11.5,4.83,;11.5,2.16,;12.27,.83,;13.04,-.51,;14.37,.26,;14.37,-1.28,;12.27,-1.84,;10.73,-1.84,;13.04,-3.17,;6.1,2.25,;6.87,.91,;-11.29,-3.43,;-12.06,-4.76,;-13.6,-4.76,;-14.37,-3.43,;-13.6,-2.1,;-12.06,-2.1,;-11.29,-.76,;-9.75,-.76,;-12.06,.57,;-11.29,1.9,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591645 (US11566007, Example A324) Show SMILES CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N1CCC2(CN(C2)C(=O)C#CC(C)(C)N(C)C)C1=O)-c1cccnc1[C@H](C)OC |r,wU:21.39,38.46,67.75,wD:13.18,(-8.84,-7.34,;-9.61,-6.01,;-8.84,-4.68,;-9.75,-3.43,;-8.84,-2.18,;-8.84,-.64,;-7.51,.13,;-6.02,.52,;-6.42,-.96,;-7.37,1.95,;-6.03,2.72,;-6.03,4.26,;-7.37,5.03,;-4.7,5.03,;-4.7,6.57,;-3.36,7.34,;-2.03,6.57,;-2.03,5.03,;-3.36,4.26,;-.7,4.26,;.64,5.03,;-.7,2.72,;-2.03,1.95,;-2.03,.41,;-.7,-.36,;-.7,-1.9,;-2.03,-2.67,;-3.36,-1.94,;-3.36,-.36,;-4.71,-2.66,;-4.71,-4.2,;-6.05,-4.97,;-7.38,-4.2,;-7.38,-2.66,;-6.05,-1.89,;.64,1.95,;1.97,2.72,;1.97,4.26,;3.3,1.95,;3.3,.41,;4.64,-.36,;1.97,-.36,;4.64,2.72,;4.64,4.26,;6.1,4.74,;7.01,3.49,;8.1,2.41,;9.19,3.49,;8.1,4.58,;10.73,3.49,;11.5,4.83,;11.5,2.16,;12.27,.83,;13.04,-.51,;14.37,.26,;14.37,-1.28,;12.27,-1.84,;10.73,-1.84,;13.04,-3.17,;6.1,2.25,;6.87,.91,;-11.29,-3.43,;-12.06,-4.76,;-13.6,-4.76,;-14.37,-3.43,;-13.6,-2.1,;-12.06,-2.1,;-11.29,-.76,;-9.75,-.76,;-12.06,.57,;-11.29,1.9,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591647 (US11566007, Example A326) Show SMILES CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C#CC(C)(C)N1CCCC1)-c1cccnc1[C@H](C)OC |r,wU:21.39,38.46,69.77,wD:13.18,46.50,(-10.03,-8.13,;-10.8,-6.79,;-10.03,-5.46,;-10.93,-4.21,;-10.03,-2.97,;-10.03,-1.43,;-8.69,-.66,;-7.21,-.26,;-7.6,-1.75,;-8.55,1.17,;-7.22,1.94,;-7.22,3.48,;-8.55,4.25,;-5.88,4.25,;-5.88,5.79,;-4.55,6.56,;-3.21,5.79,;-3.21,4.25,;-4.55,3.48,;-1.88,3.48,;-.55,4.25,;-1.88,1.94,;-3.21,1.17,;-3.21,-.37,;-1.88,-1.14,;-1.88,-2.68,;-3.21,-3.45,;-4.55,-2.72,;-4.55,-1.14,;-5.89,-3.44,;-5.89,-4.98,;-7.23,-5.75,;-8.56,-4.98,;-8.56,-3.44,;-7.23,-2.67,;-.55,1.17,;.79,1.94,;.79,3.48,;2.12,1.17,;2.12,-.37,;3.45,-1.14,;.79,-1.14,;3.45,1.94,;3.45,3.48,;4.79,1.17,;4.79,-.37,;6.12,1.94,;7.59,1.46,;8.49,2.71,;7.59,3.96,;6.12,3.48,;7.98,5.44,;6.9,6.53,;9.47,5.84,;10.96,6.24,;12.45,6.64,;12.85,8.13,;11.36,7.73,;13.54,5.55,;13.06,4.09,;14.31,3.18,;15.55,4.09,;15.08,5.55,;-12.47,-4.21,;-13.24,-5.55,;-14.78,-5.55,;-15.55,-4.21,;-14.78,-2.88,;-13.24,-2.88,;-12.47,-1.55,;-10.93,-1.55,;-13.24,-.21,;-12.47,1.12,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [Q61K] (Homo sapiens (Human))	BDBM591709 (US11566007, Example A388) Show SMILES CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)N1[C@H](C)CN(C[C@H]1C)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:63.70,21.38,37.45,51.57,wD:13.18,46.51,(-8.65,-7.34,;-9.42,-6.01,;-8.65,-4.68,;-9.55,-3.43,;-8.65,-2.18,;-8.65,-.64,;-7.31,.13,;-6.54,-1.21,;-5.77,.13,;-7.17,1.95,;-5.83,2.72,;-5.83,4.26,;-7.17,5.03,;-4.5,5.03,;-4.5,6.57,;-3.17,7.34,;-1.83,6.57,;-1.83,5.03,;-3.17,4.26,;-.5,4.26,;.83,5.03,;-.5,2.72,;-1.83,1.95,;-1.83,.41,;-3.17,-.36,;-3.17,-1.9,;-1.83,-2.67,;-.5,-.36,;-4.51,-2.66,;-4.51,-4.2,;-5.85,-4.97,;-7.18,-4.2,;-7.18,-2.66,;-5.85,-1.89,;.83,1.95,;2.17,2.72,;2.17,4.26,;3.5,1.95,;3.5,.41,;4.84,-.36,;2.17,-.36,;4.84,2.72,;4.84,4.26,;6.17,1.95,;6.17,.41,;7.5,2.72,;7.5,4.26,;6.17,5.03,;8.84,5.03,;10.17,4.26,;10.17,2.72,;8.84,1.95,;8.84,.41,;11.5,5.03,;11.5,6.57,;12.84,4.26,;14.17,5.03,;-11.09,-3.43,;-11.86,-4.76,;-13.4,-4.76,;-14.17,-3.43,;-13.4,-2.1,;-11.86,-2.1,;-11.09,-.76,;-9.55,-.76,;-11.86,.57,;-13.4,.57,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591654 (US11566007, Example A333) Show SMILES 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)-c1cnn2CCC[C@H](OC)c12 |r,wU:21.40,39.47,wD:13.18,47.51,63.69,(-7.31,-7.34,;-8.08,-6.01,;-7.31,-4.68,;-8.22,-3.43,;-7.31,-2.18,;-7.31,-.64,;-5.98,.13,;-4.49,.52,;-4.89,-.96,;-5.84,1.95,;-4.5,2.72,;-4.5,4.26,;-5.84,5.03,;-3.17,5.03,;-3.17,6.57,;-1.84,7.34,;-.5,6.57,;-.5,5.03,;-1.84,4.26,;.83,4.26,;2.17,5.03,;.83,2.72,;-.5,1.95,;-.5,.41,;.83,-.36,;.83,-1.9,;2.17,-2.67,;-.5,-2.67,;-1.84,-1.94,;-1.84,-.36,;-3.18,-2.66,;-3.18,-4.2,;-4.52,-4.97,;-5.85,-4.2,;-5.85,-2.66,;-4.52,-1.89,;2.17,1.95,;3.5,2.72,;3.5,4.26,;4.83,1.95,;4.83,.41,;6.17,-.36,;3.5,-.36,;6.17,2.72,;6.17,4.26,;7.5,1.95,;7.5,.41,;8.83,2.72,;10.3,2.25,;11.2,3.49,;10.3,4.74,;8.83,4.26,;10.7,6.23,;9.61,7.32,;12.18,6.63,;13.27,5.54,;-9.76,-3.43,;-10.66,-4.68,;-12.13,-4.2,;-12.13,-2.66,;-13.27,-1.63,;-12.95,-.12,;-11.49,.35,;-10.34,-.68,;-8.86,-.28,;-8.46,1.21,;-10.66,-2.18,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591657 (US11566007, Example A336) Show SMILES 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)c1ccc(NC(=O)C=C)nc1)-c1cccnc1[C@H](C)OC |r,wU:21.40,39.47,64.71,wD:13.18,(-9.31,-7.34,;-10.08,-6.01,;-9.31,-4.68,;-10.22,-3.43,;-9.31,-2.18,;-9.31,-.64,;-7.98,.13,;-6.49,.52,;-6.89,-.96,;-7.83,1.95,;-6.5,2.72,;-6.5,4.26,;-7.83,5.03,;-5.17,5.03,;-5.17,6.57,;-3.83,7.34,;-2.5,6.57,;-2.5,5.03,;-3.83,4.26,;-1.17,4.26,;.17,5.03,;-1.17,2.72,;-2.5,1.95,;-2.5,.41,;-1.17,-.36,;-1.17,-1.9,;.17,-2.67,;-2.5,-2.67,;-3.83,-1.94,;-3.83,-.36,;-5.18,-2.66,;-5.18,-4.2,;-6.51,-4.97,;-7.85,-4.2,;-7.85,-2.66,;-6.51,-1.89,;.17,1.95,;1.5,2.72,;1.5,4.26,;2.83,1.95,;2.83,.41,;4.17,-.36,;1.5,-.36,;4.17,2.72,;4.17,4.26,;5.5,1.95,;5.5,.41,;6.84,2.72,;6.84,4.26,;8.17,5.03,;9.5,4.26,;10.84,5.03,;12.17,4.26,;12.17,2.72,;13.5,5.03,;14.84,4.26,;9.5,2.72,;8.17,1.95,;-11.76,-3.43,;-12.53,-4.76,;-14.07,-4.76,;-14.84,-3.43,;-14.07,-2.1,;-12.53,-2.1,;-11.76,-.76,;-10.22,-.76,;-12.53,.57,;-14.07,.57,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591658 (US11566007, Example A337) Show SMILES 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#CC1(COC1)N(C)C)-c1cccnc1[C@H](C)OC |r,wU:21.40,39.47,69.77,47.51,wD:13.18,(-11.46,-6.95,;-9.98,-6.55,;-9.58,-5.07,;-10.48,-3.82,;-9.58,-2.58,;-9.58,-1.04,;-8.24,-.27,;-6.76,.13,;-7.15,-1.35,;-8.1,1.56,;-6.76,2.33,;-6.76,3.87,;-8.1,4.64,;-5.43,4.64,;-5.43,6.18,;-4.1,6.95,;-2.76,6.18,;-2.76,4.64,;-4.1,3.87,;-1.43,3.87,;-.1,4.64,;-1.43,2.33,;-2.76,1.56,;-2.76,.02,;-1.43,-.75,;-1.43,-2.29,;-.1,-3.06,;-2.76,-3.06,;-4.1,-2.33,;-4.1,-.75,;-5.44,-3.05,;-5.44,-4.59,;-6.78,-5.36,;-8.11,-4.59,;-8.11,-3.05,;-6.78,-2.28,;-.1,1.56,;1.24,2.33,;1.24,3.87,;2.57,1.56,;2.57,.02,;3.9,-.75,;1.24,-.75,;3.9,2.33,;3.9,3.87,;5.24,1.56,;5.24,.02,;6.57,2.33,;6.57,3.87,;8.04,4.35,;8.94,3.1,;8.04,1.86,;10.48,3.1,;11.25,4.44,;11.25,1.77,;12.02,.44,;12.79,-.9,;11.3,-1.3,;11.7,-2.78,;13.19,-2.39,;14.33,-.9,;15.1,.44,;15.1,-2.23,;-12.02,-3.82,;-12.79,-5.15,;-14.33,-5.15,;-15.1,-3.82,;-14.33,-2.49,;-12.79,-2.49,;-12.02,-1.15,;-10.48,-1.15,;-12.79,.18,;-14.33,.18,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591660 (US11566007, Example A339) Show SMILES CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C#CC(C)(C)N(C)C)-c1cccnc1[C@H](C)OC |r,wU:21.39,38.46,67.74,wD:13.18,46.50,(-9.42,-8.67,;-10.19,-7.34,;-9.42,-6,;-10.32,-4.76,;-9.42,-3.51,;-9.42,-1.97,;-8.08,-1.2,;-6.6,-.8,;-6.99,-2.29,;-7.94,.63,;-6.61,1.4,;-6.61,2.94,;-7.94,3.71,;-5.27,3.71,;-5.27,5.25,;-3.94,6.02,;-2.6,5.25,;-2.6,3.71,;-3.94,2.94,;-1.27,2.94,;.06,3.71,;-1.27,1.4,;-2.6,.63,;-2.6,-.91,;-1.27,-1.68,;-1.27,-3.22,;-2.6,-3.99,;-3.94,-3.26,;-3.94,-1.68,;-5.29,-3.99,;-5.29,-5.53,;-6.62,-6.3,;-7.95,-5.53,;-7.95,-3.99,;-6.62,-3.22,;.06,.63,;1.4,1.4,;1.4,2.94,;2.73,.63,;2.73,-.91,;4.06,-1.68,;1.4,-1.68,;4.06,1.4,;4.06,2.94,;5.4,.63,;5.4,-.91,;6.73,1.4,;8.2,.92,;9.1,2.17,;8.2,3.41,;6.73,2.94,;8.59,4.9,;7.51,5.99,;10.08,5.3,;11.57,5.7,;13.06,6.1,;14.15,5.01,;13.06,4.56,;13.46,7.58,;12.37,8.67,;14.94,7.98,;-11.86,-4.76,;-12.63,-6.09,;-14.17,-6.09,;-14.94,-4.76,;-14.17,-3.42,;-12.63,-3.42,;-11.86,-2.09,;-10.32,-2.09,;-12.63,-.76,;-11.86,.58,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591664 (US11566007, Example A343) Show SMILES COC(C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@@H](COC1CN(C1)C(=O)C#CC(C)(C)N(C)C)C(C)C |r,wU:50.55,28.52,wD:20.26,(-12.48,2.42,;-13.47,1.24,;-12.7,-.1,;-11.16,-.1,;-13.47,-1.43,;-15.01,-1.43,;-15.78,-2.76,;-15.01,-4.1,;-13.47,-4.1,;-12.7,-2.76,;-11.16,-2.76,;-10.26,-1.52,;-10.26,.02,;-8.92,.79,;-7.38,.79,;-8.15,-.54,;-8.78,2.62,;-7.44,3.39,;-7.44,4.93,;-8.78,5.7,;-6.11,5.7,;-6.11,7.24,;-4.78,8.01,;-3.44,7.24,;-3.44,5.7,;-4.78,4.93,;-2.11,4.93,;-.78,5.7,;-2.11,3.39,;-3.44,2.62,;-3.44,1.08,;-4.91,.6,;-4.91,-.94,;-3.44,-1.41,;-2.54,-.17,;-6.12,-1.99,;-6.12,-3.53,;-7.46,-4.3,;-8.79,-3.53,;-10.26,-4.01,;-10.73,-5.47,;-12.24,-5.79,;-12.56,-4.29,;-11.92,-7.3,;-13.74,-6.11,;-8.79,-1.99,;-7.46,-1.22,;-.78,2.62,;.56,3.39,;.56,4.93,;1.89,2.62,;3.23,3.39,;4.56,2.62,;5.89,3.39,;7.38,2.99,;7.78,4.48,;6.29,4.88,;9.11,5.25,;9.11,6.79,;10.45,4.48,;11.78,3.71,;13.11,2.94,;12.34,1.61,;13.88,1.61,;14.45,3.71,;15.78,2.94,;14.45,5.25,;1.89,1.08,;3.23,.31,;.56,.31,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591669 (US11566007, Example A348) Show SMILES COC(C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(F)cc(c3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@@H](COC1CN(C1)C(=O)C#CC(C)(C)N(C)C)C(C)C |r,wU:52.57,28.54,wD:20.26,(-11.81,2.42,;-12.8,1.24,;-12.03,-.1,;-10.49,-.1,;-12.8,-1.43,;-14.34,-1.43,;-15.11,-2.76,;-14.34,-4.1,;-12.8,-4.1,;-12.03,-2.76,;-10.49,-2.76,;-9.59,-1.52,;-9.59,.02,;-8.26,.79,;-6.72,.79,;-7.49,-.54,;-8.11,2.62,;-6.78,3.39,;-6.78,4.93,;-8.11,5.7,;-5.44,5.7,;-5.44,7.24,;-4.11,8.01,;-2.78,7.24,;-2.78,5.7,;-4.11,4.93,;-1.44,4.93,;-.11,5.7,;-1.44,3.39,;-2.78,2.62,;-2.78,1.08,;-1.44,.31,;-1.44,-1.23,;-.11,-2,;-2.78,-2,;-4.11,-1.27,;-4.11,.31,;-5.46,-1.99,;-5.46,-3.53,;-6.79,-4.3,;-8.12,-3.53,;-9.59,-4.01,;-10.06,-5.47,;-11.57,-5.79,;-11.89,-4.29,;-11.25,-7.3,;-13.08,-6.11,;-8.12,-1.99,;-6.79,-1.22,;-.11,2.62,;1.22,3.39,;1.22,4.93,;2.56,2.62,;3.89,3.39,;5.23,2.62,;6.56,3.39,;8.05,2.99,;8.45,4.48,;6.96,4.88,;9.78,5.25,;9.78,6.79,;11.11,4.48,;12.45,3.71,;13.78,2.94,;15.11,3.71,;13.78,4.48,;13.78,1.4,;15.11,.63,;12.45,.63,;2.56,1.08,;3.89,.31,;1.22,.31,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591672 (US11566007, Example A351) Show SMILES CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N1CO[C@]2(CCN(C2)C(=O)C#CC(C)(C)N2CCC2)C1=O)-c1cccnc1[C@H](C)OC |r,wU:21.39,38.46,69.78,wD:13.18,45.49,(-9.68,-7.34,;-10.45,-6.01,;-9.68,-4.68,;-10.59,-3.43,;-9.68,-2.18,;-9.68,-.64,;-8.35,.13,;-6.86,.52,;-7.26,-.96,;-8.2,1.95,;-6.87,2.72,;-6.87,4.26,;-8.2,5.03,;-5.54,5.03,;-5.54,6.57,;-4.2,7.34,;-2.87,6.57,;-2.87,5.03,;-4.2,4.26,;-1.54,4.26,;-.2,5.03,;-1.54,2.72,;-2.87,1.95,;-2.87,.41,;-1.54,-.36,;-1.54,-1.9,;-2.87,-2.67,;-4.2,-1.94,;-4.2,-.36,;-5.55,-2.66,;-5.55,-4.2,;-6.88,-4.97,;-8.22,-4.2,;-8.22,-2.66,;-6.88,-1.89,;-.2,1.95,;1.13,2.72,;1.13,4.26,;2.47,1.95,;2.47,.41,;3.8,-.36,;1.13,-.36,;3.8,2.72,;3.8,4.26,;5.26,4.74,;6.17,3.49,;7.07,2.25,;8.54,2.72,;8.54,4.26,;7.07,4.74,;9.87,5.03,;9.87,6.57,;11.21,4.26,;12.54,3.49,;13.87,2.72,;15.21,3.49,;13.87,4.26,;13.87,1.18,;12.78,.1,;13.87,-.99,;14.96,.1,;5.26,2.25,;6.03,.91,;-12.13,-3.43,;-12.9,-4.76,;-14.44,-4.76,;-15.21,-3.43,;-14.44,-2.1,;-12.9,-2.1,;-12.13,-.76,;-10.59,-.76,;-12.9,.57,;-12.13,1.9,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase NRas [G12C] (Homo sapiens (Human))	BDBM591686 (US11566007, Example A365) Show SMILES CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N1CC[C@]2(CCN(C2)C(=O)C#CC(C)(C)N2CCC2)C1)-c1cccnc1[C@H](C)OC |r,wU:68.77,21.39,38.46,45.67,wD:13.18,(-9.68,-7.34,;-10.45,-6.01,;-9.68,-4.68,;-10.59,-3.43,;-9.68,-2.18,;-9.68,-.64,;-8.35,.13,;-7.01,-.64,;-6.86,.52,;-8.2,1.95,;-6.87,2.72,;-6.87,4.26,;-8.2,5.03,;-5.54,5.03,;-5.54,6.57,;-4.2,7.34,;-2.87,6.57,;-2.87,5.03,;-4.2,4.26,;-1.54,4.26,;-.2,5.03,;-1.54,2.72,;-2.87,1.95,;-2.87,.41,;-1.54,-.36,;-1.54,-1.9,;-2.87,-2.67,;-4.2,-1.9,;-4.2,-.36,;-5.55,-2.66,;-5.55,-4.2,;-6.88,-4.97,;-8.22,-4.2,;-8.22,-2.66,;-6.88,-1.89,;-.2,1.95,;1.13,2.72,;1.13,4.26,;2.47,1.95,;2.47,.41,;3.8,-.36,;1.13,-.36,;3.8,2.72,;3.8,4.26,;5.26,4.74,;6.17,3.49,;7.07,2.25,;8.54,2.72,;8.54,4.26,;7.07,4.74,;9.87,5.03,;9.87,6.57,;11.21,4.26,;12.54,3.49,;13.87,2.72,;15.21,3.49,;13.87,4.26,;13.87,1.18,;12.78,.1,;13.87,-.99,;14.96,.1,;5.26,2.25,;-12.13,-3.43,;-12.9,-4.76,;-14.44,-4.76,;-15.21,-3.43,;-14.44,-2.1,;-12.9,-2.1,;-12.13,-.76,;-10.59,-.76,;-12.9,.57,;-12.13,1.9,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair
GTPase KRas [G13C] (Homo sapiens (Human))	BDBM591657 (US11566007, Example A336) Show SMILES 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)c1ccc(NC(=O)C=C)nc1)-c1cccnc1[C@H](C)OC |r,wU:21.40,39.47,64.71,wD:13.18,(-9.31,-7.34,;-10.08,-6.01,;-9.31,-4.68,;-10.22,-3.43,;-9.31,-2.18,;-9.31,-.64,;-7.98,.13,;-6.49,.52,;-6.89,-.96,;-7.83,1.95,;-6.5,2.72,;-6.5,4.26,;-7.83,5.03,;-5.17,5.03,;-5.17,6.57,;-3.83,7.34,;-2.5,6.57,;-2.5,5.03,;-3.83,4.26,;-1.17,4.26,;.17,5.03,;-1.17,2.72,;-2.5,1.95,;-2.5,.41,;-1.17,-.36,;-1.17,-1.9,;.17,-2.67,;-2.5,-2.67,;-3.83,-1.94,;-3.83,-.36,;-5.18,-2.66,;-5.18,-4.2,;-6.51,-4.97,;-7.85,-4.2,;-7.85,-2.66,;-6.51,-1.89,;.17,1.95,;1.5,2.72,;1.5,4.26,;2.83,1.95,;2.83,.41,;4.17,-.36,;1.5,-.36,;4.17,2.72,;4.17,4.26,;5.5,1.95,;5.5,.41,;6.84,2.72,;6.84,4.26,;8.17,5.03,;9.5,4.26,;10.84,5.03,;12.17,4.26,;12.17,2.72,;13.5,5.03,;14.84,4.26,;9.5,2.72,;8.17,1.95,;-11.76,-3.43,;-12.53,-4.76,;-14.07,-4.76,;-14.84,-3.43,;-14.07,-2.1,;-12.53,-2.1,;-11.76,-.76,;-10.22,-.76,;-12.53,.57,;-14.07,.57,)| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A variety of Ras proteins may be inhibited by compounds of the present invention (e.g., K-Ras, N-Ras, H-Ras, and mutants thereof at positions 12, 13 ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2BP06QH
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 8045 total )  |  Next  |  Last  >>

Jump to: