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Compile Data Set for Download or QSAR

Found 278 hits with Last Name = 'anand' and Initial = 'a'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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 0.160n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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 0.501n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)		BDBM50477152
PNG
(CHEMBL393466)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CN3CCN(CCCC(=O)c4ccc(F)cc4)CC3CC2c2ccccc12
Show InChI InChI=1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2
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 0.643n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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 0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1 in human whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation

ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
BindingDB Entry DOI: 10.7270/Q2MP56K3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
TGF-beta receptor type-1


(Mus musculus)		BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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 1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1 in mouse whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation

ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
BindingDB Entry DOI: 10.7270/Q2MP56K3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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 3.10n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501345
PNG
(CHEMBL3958857)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C14H21ClN6O12P2/c15-3-7(22)17-1-2-30-34(26,27)33-35(28,29)31-4-6-9(23)10(24)13(32-6)21-5-18-8-11(21)19-14(16)20-12(8)25/h5-6,9-10,13,23-24H,1-4H2,(H,17,22)(H,26,27)(H,28,29)(H3,16,19,20,25)/t6-,9-,10-,13-/m1/s1
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 9n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM50477152
PNG
(CHEMBL393466)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CN3CCN(CCCC(=O)c4ccc(F)cc4)CC3CC2c2ccccc12
Show InChI InChI=1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2
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 9.40n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50133931
PNG
(1-(4-fluoro-phenyl)-4-(3,4,6,7,12,12a-hexahydro-1H...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1
Show InChI InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2
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 13n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM302860
PNG
((2S)-1-(3-Thienyl)propan-2-ol | US9598431, 3)
Show SMILES CCS(=O)(=O)c1ccc(CNC(=O)c2cc3C[C@H](C)OC4(CCN(CC4)[C@H](C)c4cnc(nc4)C(F)(F)F)c3s2)nc1 |r|
Show InChI InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18+/m0/s1
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 17n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM50133931
PNG
(1-(4-fluoro-phenyl)-4-(3,4,6,7,12,12a-hexahydro-1H...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1
Show InChI InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2
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 24n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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 35n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)		BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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 58n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Rattus norvegicus (rat))		BDBM50477151
PNG
(CHEMBL393622)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN2CC3Nc4ccccc4C3CC2C1
Show InChI InChI=1S/C24H28FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,21,23,26H,3,6,11-16H2
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 92n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from 5HT2A receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50477151
PNG
(CHEMBL393622)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN2CC3Nc4ccccc4C3CC2C1
Show InChI InChI=1S/C24H28FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,21,23,26H,3,6,11-16H2
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 94n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM351740
PNG
(US9796710, Compound 33)
Show SMILES CC[C@@H]1N(C[C@H]2CC[C@@H](CC2)C(F)(F)F)Cc2cc(cnc12)C(=O)N[C@@H](CO)c1ccc(cn1)S(=O)(=O)CC |r,wU:8.11,25.27,wD:5.4,2.1,(-5.82,-4.43,;-4.33,-4.03,;-3.93,-2.54,;-4.84,-1.3,;-6.38,-1.3,;-7.15,.04,;-6.38,1.37,;-7.15,2.7,;-8.69,2.7,;-9.46,1.37,;-8.69,.04,;-9.46,4.04,;-8.69,5.37,;-11,4.04,;-10.23,5.37,;-3.93,-.05,;-2.47,-.53,;-1.13,.24,;.2,-.53,;.2,-2.07,;-1.13,-2.84,;-2.47,-2.07,;1.53,.24,;1.53,1.78,;2.87,-.53,;4.2,.24,;4.2,1.78,;5.53,2.55,;5.53,-.53,;6.87,.24,;8.2,-.53,;8.27,-2.15,;6.87,-2.84,;5.53,-2.07,;9.59,-2.93,;8.8,-4.26,;10.38,-1.61,;10.91,-3.72,;12.26,-2.97,)|
Show InChI InChI=1S/C27H35F3N4O4S/c1-3-24-25-19(15-34(24)14-17-5-7-20(8-6-17)27(28,29)30)11-18(12-32-25)26(36)33-23(16-35)22-10-9-21(13-31-22)39(37,38)4-2/h9-13,17,20,23-24,35H,3-8,14-16H2,1-2H3,(H,33,36)/t17-,20-,23-,24-/m0/s1
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<100n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501343
PNG
(CHEMBL3922435)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCCNC(=O)C=C)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22N6O12P2/c1-2-8(22)17-3-4-30-34(26,27)33-35(28,29)31-5-7-10(23)11(24)14(32-7)21-6-18-9-12(21)19-15(16)20-13(9)25/h2,6-7,10-11,14,23-24H,1,3-5H2,(H,17,22)(H,26,27)(H,28,29)(H3,16,19,20,25)/t7-,10-,11-,14-/m1/s1
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 280n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501342
PNG
(CHEMBL3904433)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OCCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H25ClN6O11P2/c17-4-9(24)19-2-1-3-32-35(28,29)7-36(30,31)33-5-8-11(25)12(26)15(34-8)23-6-20-10-13(23)21-16(18)22-14(10)27/h6,8,11-12,15,25-26H,1-5,7H2,(H,19,24)(H,28,29)(H,30,31)(H3,18,21,22,27)/t8-,11-,12-,15-/m1/s1
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 374n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501347
PNG
(CHEMBL3935647)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)C(F)(F)P(O)(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H21ClF2N6O11P2/c16-3-7(25)20-1-2-33-36(29,30)15(17,18)37(31,32)34-4-6-9(26)10(27)13(35-6)24-5-21-8-11(24)22-14(19)23-12(8)28/h5-6,9-10,13,26-27H,1-4H2,(H,20,25)(H,29,30)(H,31,32)(H3,19,22,23,28)/t6-,9-,10-,13-/m1/s1
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 380n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501344
PNG
(CHEMBL3932440)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)C(F)(F)P(O)(=O)OCCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H23ClF2N6O11P2/c17-4-8(26)21-2-1-3-34-37(30,31)16(18,19)38(32,33)35-5-7-10(27)11(28)14(36-7)25-6-22-9-12(25)23-15(20)24-13(9)29/h6-7,10-11,14,27-28H,1-5H2,(H,21,26)(H,30,31)(H,32,33)(H3,20,23,24,29)/t7-,10-,11-,14-/m1/s1
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 382n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)		BDBM50133931
PNG
(1-(4-fluoro-phenyl)-4-(3,4,6,7,12,12a-hexahydro-1H...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1
Show InChI InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2
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 425n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH-23390 from dopamine D1 receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50349861
PNG
(CHEMBL1813579)
Show SMILES CC1=NC(C)=C(C(C1C(=O)Nc1ccccn1)c1ccc[nH]1)C(=O)Nc1ccccn1 |c:4,t:1|
Show InChI InChI=1S/C23H22N6O2/c1-14-19(22(30)28-17-9-3-5-11-25-17)21(16-8-7-13-24-16)20(15(2)27-14)23(31)29-18-10-4-6-12-26-18/h3-13,19,21,24H,1-2H3,(H,25,28,30)(H,26,29,31)
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 660n/an/an/an/an/an/an/an/a



Kakatiya University

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition of NEM-GS-induced vanadate-sensitive ATPase activity mea...

Bioorg Med Chem 19: 3249-54 (2011)


Article DOI: 10.1016/j.bmc.2011.03.051
BindingDB Entry DOI: 10.7270/Q29P3208
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501341
PNG
(CHEMBL3897666)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OC2CCN(C2)C(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H25ClN6O11P2/c18-3-10(25)23-2-1-8(4-23)35-37(31,32)7-36(29,30)33-5-9-12(26)13(27)16(34-9)24-6-20-11-14(24)21-17(19)22-15(11)28/h6,8-9,12-13,16,26-27H,1-5,7H2,(H,29,30)(H,31,32)(H3,19,21,22,28)/t8?,9-,12-,13-,16-/m1/s1
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 920n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50349860
PNG
(CHEMBL1770422)
Show SMILES CC1=NC(C)=C(C(C1C(=O)Nc1ccccc1)c1ccco1)C(=O)Nc1ccccc1 |c:4,t:1|
Show InChI InChI=1S/C25H23N3O3/c1-16-21(24(29)27-18-10-5-3-6-11-18)23(20-14-9-15-31-20)22(17(2)26-16)25(30)28-19-12-7-4-8-13-19/h3-15,21,23H,1-2H3,(H,27,29)(H,28,30)
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 950n/an/an/an/an/an/an/an/a



Kakatiya University

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition of NEM-GS-induced vanadate-sensitive ATPase activity mea...

Bioorg Med Chem 19: 3249-54 (2011)


Article DOI: 10.1016/j.bmc.2011.03.051
BindingDB Entry DOI: 10.7270/Q29P3208
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176902
PNG
(CHEMBL3813974)
Show SMILES Cc1c(\C=N\N2Cc3[nH]c4ccccc4c3N=C2)c(=O)oc2c3CCCN4CCCc(cc12)c34 |c:18|
Show InChI InChI=1S/C27H25N5O2/c1-16-20-12-17-6-4-10-31-11-5-8-19(25(17)31)26(20)34-27(33)21(16)13-29-32-14-23-24(28-15-32)18-7-2-3-9-22(18)30-23/h2-3,7,9,12-13,15,30H,4-6,8,10-11,14H2,1H3/b29-13+
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 1.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501332
PNG
(CHEMBL3982443)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)CS(=O)(=O)NCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H23ClN7O10PS/c16-3-8(24)18-1-2-20-35(30,31)6-34(28,29)32-4-7-10(25)11(26)14(33-7)23-5-19-9-12(23)21-15(17)22-13(9)27/h5,7,10-11,14,20,25-26H,1-4,6H2,(H,18,24)(H,28,29)(H3,17,21,22,27)/t7-,10-,11-,14-/m1/s1
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 1.60E+3n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176899
PNG
(CHEMBL3814893)
Show SMILES COc1ccc(C(=O)\C=C\c2cc(Cl)c(O)c(OC)c2)c(OC)c1OC
Show InChI InChI=1S/C19H19ClO6/c1-23-15-8-6-12(18(25-3)19(15)26-4)14(21)7-5-11-9-13(20)17(22)16(10-11)24-2/h5-10,22H,1-4H3/b7-5+
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 2.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501335
PNG
(CHEMBL3940601)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COC(=O)CP(O)(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H22ClN6O10P/c17-3-8(24)19-1-2-32-34(29,30)5-9(25)31-4-7-11(26)12(27)15(33-7)23-6-20-10-13(23)21-16(18)22-14(10)28/h6-7,11-12,15,26-27H,1-5H2,(H,19,24)(H,29,30)(H3,18,21,22,28)/t7-,11-,12-,15-/m1/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50477152
PNG
(CHEMBL393466)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1C2CN3CCN(CCCC(=O)c4ccc(F)cc4)CC3CC2c2ccccc12
Show InChI InChI=1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2
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 2.25E+3n/an/an/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor in rat brain

Bioorg Med Chem 15: 7361-7 (2007)


Article DOI: 10.1016/j.bmc.2007.07.018
BindingDB Entry DOI: 10.7270/Q251420V
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501339
PNG
(CHEMBL3961855)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H23ClN6O11P2/c16-3-8(23)18-1-2-31-34(27,28)6-35(29,30)32-4-7-10(24)11(25)14(33-7)22-5-19-9-12(22)20-15(17)21-13(9)26/h5,7,10-11,14,24-25H,1-4,6H2,(H,18,23)(H,27,28)(H,29,30)(H3,17,20,21,26)/t7-,10-,11-,14-/m1/s1
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 2.70E+3n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176898
PNG
(CHEMBL3814931)
Show SMILES COc1ccc(C(=O)\C=C\c2cc(F)c(O)c(Cl)c2)c(OC)c1OC
Show InChI InChI=1S/C18H16ClFO5/c1-23-15-7-5-11(17(24-2)18(15)25-3)14(21)6-4-10-8-12(19)16(22)13(20)9-10/h4-9,22H,1-3H3/b6-4+
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 3.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501350
PNG
(CHEMBL3974440)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OC2CCCN(C2)C(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H27ClN6O11P2/c19-4-11(26)24-3-1-2-9(5-24)36-38(32,33)8-37(30,31)34-6-10-13(27)14(28)17(35-10)25-7-21-12-15(25)22-18(20)23-16(12)29/h7,9-10,13-14,17,27-28H,1-6,8H2,(H,30,31)(H,32,33)(H3,20,22,23,29)/t9?,10-,13-,14-,17-/m1/s1
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 3.50E+3n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501334
PNG
(CHEMBL3953729)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COS(=O)(=O)NC(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H20ClN7O10S/c16-3-7(24)18-1-2-31-15(28)22-34(29,30)32-4-6-9(25)10(26)13(33-6)23-5-19-8-11(23)20-14(17)21-12(8)27/h5-6,9-10,13,25-26H,1-4H2,(H,18,24)(H,22,28)(H3,17,20,21,27)/t6-,9-,10-,13-/m1/s1
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 5.00E+3n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501333
PNG
(CHEMBL3968831)
Show SMILES CC(C)(CNC(=O)CCl)COP(O)(=O)CP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C18H29ClN6O11P2/c1-18(2,5-21-10(26)3-19)6-35-38(32,33)8-37(30,31)34-4-9-12(27)13(28)16(36-9)25-7-22-11-14(25)23-17(20)24-15(11)29/h7,9,12-13,16,27-28H,3-6,8H2,1-2H3,(H,21,26)(H,30,31)(H,32,33)(H3,20,23,24,29)/t9-,12-,13-,16-/m1/s1
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 5.00E+3n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176900
PNG
(CHEMBL3814532)
Show SMILES [H][C@@]12CO[C@@H](c3ccc4OCOc4c3)[C@@]1([H])CO[C@@H]2c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14+,19-,20+
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 7.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176897
PNG
(CHEMBL3814421)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cc(F)c(O)c(Cl)c1
Show InChI InChI=1S/C16H12ClFO3/c1-21-12-5-3-11(4-6-12)15(19)7-2-10-8-13(17)16(20)14(18)9-10/h2-9,20H,1H3/b7-2+
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 7.00E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501337
PNG
(CHEMBL3941415)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)C(F)P(O)(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C15H22ClFN6O11P2/c16-3-7(24)19-1-2-32-35(28,29)14(17)36(30,31)33-4-6-9(25)10(26)13(34-6)23-5-20-8-11(23)21-15(18)22-12(8)27/h5-6,9-10,13-14,25-26H,1-4H2,(H,19,24)(H,28,29)(H,30,31)(H3,18,21,22,27)/t6-,9-,10-,13-,14?/m1/s1
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 8.00E+3n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176891
PNG
(CHEMBL3813804)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cc(Cl)c(O)c(OC)c1
Show InChI InChI=1S/C17H15ClO4/c1-21-13-6-4-12(5-7-13)15(19)8-3-11-9-14(18)17(20)16(10-11)22-2/h3-10,20H,1-2H3/b8-3+
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 1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501338
PNG
(CHEMBL3911460)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COC(=O)CS(=O)(=O)NCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H22ClN7O9S/c17-3-8(25)19-1-2-21-34(30,31)5-9(26)32-4-7-11(27)12(28)15(33-7)24-6-20-10-13(24)22-16(18)23-14(10)29/h6-7,11-12,15,21,27-28H,1-5H2,(H,19,25)(H3,18,22,23,29)/t7-,11-,12-,15-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176901
PNG
(CHEMBL3815029)
Show SMILES [H][C@]12CC[C@@H](OC3(O)C(=O)c4ccccc4C3=O)[C@]1(C)CC[C@@]1([H])[C@]3([H])CCC(=O)C=C3CC[C@]21[H] |r,c:33|
Show InChI InChI=1S/C27H30O5/c1-26-13-12-18-17-9-7-16(28)14-15(17)6-8-19(18)22(26)10-11-23(26)32-27(31)24(29)20-4-2-3-5-21(20)25(27)30/h2-5,14,17-19,22-23,31H,6-13H2,1H3/t17-,18+,19+,22-,23-,26-/m1/s1
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 1.20E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501348
PNG
(CHEMBL3913450)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)CC(=O)OCCNC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H22ClN6O10P/c17-3-8(24)19-1-2-31-9(25)5-34(29,30)32-4-7-11(26)12(27)15(33-7)23-6-20-10-13(23)21-16(18)22-14(10)28/h6-7,11-12,15,26-27H,1-5H2,(H,19,24)(H,29,30)(H3,18,21,22,28)/t7-,11-,12-,15-/m1/s1
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 1.52E+4n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501340
PNG
(CHEMBL3936077)
Show SMILES COC(=O)\C=C\CCCOP(O)(=O)CP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(N)[nH]c2=O |r|
Show InChI InChI=1S/C18H27N5O12P2/c1-32-11(24)5-3-2-4-6-33-36(28,29)9-37(30,31)34-7-10-13(25)14(26)17(35-10)23-8-20-12-15(23)21-18(19)22-16(12)27/h3,5,8,10,13-14,17,25-26H,2,4,6-7,9H2,1H3,(H,28,29)(H,30,31)(H3,19,21,22,27)/b5-3+/t10-,13-,14-,17-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176885
PNG
(CHEMBL3814082)
Show SMILES COc1ccc(cc1)C(=O)\C=C\c1cccc(F)c1O
Show InChI InChI=1S/C16H13FO3/c1-20-13-8-5-11(6-9-13)15(18)10-7-12-3-2-4-14(17)16(12)19/h2-10,19H,1H3/b10-7+
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 2.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176871
PNG
(CHEMBL1456767)
Show SMILES COc1cc(O)c(C(=O)\C=C\c2ccc(O)c(OC)c2)c(OC)c1
Show InChI InChI=1S/C18H18O6/c1-22-12-9-15(21)18(17(10-12)24-3)14(20)7-5-11-4-6-13(19)16(8-11)23-2/h4-10,19,21H,1-3H3/b7-5+
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 2.10E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501349
PNG
(CHEMBL3981450)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CNc2c(NCCCNC(=O)CCl)c(=O)c2=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C19H23ClN8O7/c20-4-8(29)22-2-1-3-23-9-10(14(32)13(9)31)24-5-7-12(30)15(33)18(35-7)28-6-25-11-16(28)26-19(21)27-17(11)34/h6-7,12,15,18,23-24,30,33H,1-5H2,(H,22,29)(H3,21,26,27,34)/t7-,12-,15-,18-/m1/s1
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>2.50E+4n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176886
PNG
(CHEMBL3813743)
Show SMILES COc1ccc(C(=O)\C=C\c2ccc(O)c(F)c2)c(OC)c1OC
Show InChI InChI=1S/C18H17FO5/c1-22-16-9-6-12(17(23-2)18(16)24-3)14(20)7-4-11-5-8-15(21)13(19)10-11/h4-10,21H,1-3H3/b7-4+
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 2.80E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
GTPase KRas


(Homo sapiens (Human))		BDBM50501336
PNG
(CHEMBL3965944)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)O[C@@H]2CC[C@H](C2)NC(=O)CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C18H27ClN6O11P2/c19-4-11(26)22-8-1-2-9(3-8)36-38(32,33)7-37(30,31)34-5-10-13(27)14(28)17(35-10)25-6-21-12-15(25)23-18(20)24-16(12)29/h6,8-10,13-14,17,27-28H,1-5,7H2,(H,22,26)(H,30,31)(H,32,33)(H3,20,23,24,29)/t8-,9-,10-,13-,14-,17-/m1/s1
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 3.60E+4n/an/an/an/an/an/an/an/a



Dana Farber Cancer Institute

Curated by ChEMBL


Assay Description
Binding affinity to GMP-stabilized FLAG-tagged KRAS G12C mutant (unknown origin) using desthiobiotin-GTP probe by alphascreen assay

ACS Med Chem Lett 8: 61-66 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00373
BindingDB Entry DOI: 10.7270/Q24F1TRH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176884
PNG
(CHEMBL3814238)
Show SMILES COc1cc(C(=O)\C=C\c2ccc(O)cc2)c(O)c(OC)c1OC
Show InChI InChI=1S/C18H18O6/c1-22-15-10-13(16(21)18(24-3)17(15)23-2)14(20)9-6-11-4-7-12(19)8-5-11/h4-10,19,21H,1-3H3/b9-6+
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 4.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50176873
PNG
(CHEMBL3815058)
Show SMILES COc1ccc(C(=O)\C=C\c2ccncc2)c(O)c1
Show InChI InChI=1S/C15H13NO3/c1-19-12-3-4-13(15(18)10-12)14(17)5-2-11-6-8-16-9-7-11/h2-10,18H,1H3/b5-2+
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50346810
PNG
(CHEMBL268559)
Show SMILES COc1ccc(\C=C\C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C16H14O3/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11,17H,1H3/b11-4+
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>5.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to PEST and transmembrane regions lacking N-terminal His6/MBP-tagged human MCl1 (172 to 327 residues) expressed in Escherichia coli ...

J Med Chem 59: 4152-70 (2016)


Article DOI: 10.1021/acs.jmedchem.5b00150
BindingDB Entry DOI: 10.7270/Q2TX3H9R
More data for this
Ligand-Target Pair
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