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Compile Data Set for Download or QSAR

Found 2344 hits with Last Name = 'dominguez' and Initial = 'c'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50069922
PNG
(Boropeptide analogue | CHEMBL102069)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16?,17-,18?/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the binding affinity against thrombin


Bioorg Med Chem Lett 7: 79-84 (1997)

Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50451005
PNG
(CHEMBL290376 | DuP-714)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O |r|
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor II


Bioorg Med Chem Lett 9: 925-30 (1999)


BindingDB Entry DOI: 10.7270/Q2KS6QQ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trypsin-1


(Homo sapiens (Human))
BDBM50288406
PNG
(1-(2-Acetylamino-3-phenyl-propionyl)-pyrrolidine-2...)
Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50069922
PNG
(Boropeptide analogue | CHEMBL102069)
Show SMILES CC(=O)NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCNC(N)=N)B(O)O
Show InChI InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16?,17-,18?/m0/s1
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0.0450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for selectivity against trypsin


Bioorg Med Chem Lett 7: 79-84 (1997)

Checked by Author
Article DOI: 10.1016/S0960-894X(96)00584-7
BindingDB Entry DOI: 10.7270/Q2FN16P1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50146490
PNG
(3-(S)-Benzo[1,3]dioxol-5-yl-3-({(R)-5-oxo-1-[3-(1,...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@H]1CN(C(=O)C1)c1cccc(NC2=NCCCN2)c1)c1ccc2OCOc2c1 |t:21|
Show InChI InChI=1S/C25H27N5O6/c31-22-10-16(13-30(22)18-4-1-3-17(11-18)28-25-26-7-2-8-27-25)24(34)29-19(12-23(32)33)15-5-6-20-21(9-15)36-14-35-20/h1,3-6,9,11,16,19H,2,7-8,10,12-14H2,(H,29,34)(H,32,33)(H2,26,27,28)/t16-,19+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin).


Bioorg Med Chem Lett 14: 2905-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.033
BindingDB Entry DOI: 10.7270/Q2416WJD
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289586
PNG
(3-Methyl-2'-sulfamoyl-biphenyl-4-carboxylic acid [...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(N)(=O)=O |TLB:30:28:25:23|
Show InChI InChI=1S/C29H40BN5O5S/c1-17-14-18(21-8-5-6-9-22(21)41(33,37)38)11-12-20(17)26(36)35-25(10-7-13-34-27(31)32)30-39-24-16-19-15-23(28(19,2)3)29(24,4)40-30/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,35,36)(H4,31,32,34)(H2,33,37,38)/t19?,23?,24-,25+,29+/m1/s1
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0.110n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50037480
PNG
((6R,11S)-6,11-Dimethyl-3-pentyl-1,2,3,4,5,6-hexahy...)
Show SMILES CCCCCN1CC[C@]2(C)[C@H](C)C1Cc1ccc(O)cc21 |TLB:4:5:10:20.14.13,THB:19:20:10:5.7.6|
Show InChI InChI=1S/C19H29NO/c1-4-5-6-10-20-11-9-19(3)14(2)18(20)12-15-7-8-16(21)13-17(15)19/h7-8,13-14,18,21H,4-6,9-12H2,1-3H3/t14-,18?,19-/m1/s1
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0.290n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL




J Med Chem 35: 2221-30 (1992)


BindingDB Entry DOI: 10.7270/Q24B31ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000776
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-propyl-piperaz...)
Show SMILES CCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C15H22Cl2N2/c1-2-6-18-8-10-19(11-9-18)7-5-13-3-4-14(16)15(17)12-13/h3-4,12H,2,5-11H2,1H3
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0.310n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.


J Med Chem 35: 2221-30 (1992)


BindingDB Entry DOI: 10.7270/Q24B31ZD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094092
PNG
(CHEMBL336661 | N-(3-Bromo-2'-sulfamoyl-biphenyl-4-...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Br)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20BrN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.320n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000069
PNG
(CHEMBL20377 | [2-(3,4-Dichloro-phenyl)-ethyl]-meth...)
Show SMILES CN(CCN1CCCC1)CCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3
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0.340n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.


J Med Chem 35: 2221-30 (1992)


BindingDB Entry DOI: 10.7270/Q24B31ZD
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289591
PNG
(2'-Diethylsulfamoyl-3-methyl-biphenyl-4-carboxylic...)
Show SMILES CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C33H48BN5O5S/c1-7-39(8-2)45(41,42)26-13-10-9-12-25(26)22-15-16-24(21(3)18-22)30(40)38-29(14-11-17-37-31(35)36)34-43-28-20-23-19-27(32(23,4)5)33(28,6)44-34/h9-10,12-13,15-16,18,23,27-29H,7-8,11,14,17,19-20H2,1-6H3,(H,38,40)(H4,35,36,37)/t23?,27?,28-,29+,33+/m1/s1
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0.360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000773
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-(3-fluoro-prop...)
Show SMILES FCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C15H21Cl2FN2/c16-14-3-2-13(12-15(14)17)4-7-20-10-8-19(9-11-20)6-1-5-18/h2-3,12H,1,4-11H2
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0.390n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL




J Med Chem 35: 2221-30 (1992)


BindingDB Entry DOI: 10.7270/Q24B31ZD
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383200
PNG
(CHEMBL2032026)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C28H25N5O5/c1-18-26(28(36)33(32(18)14-15-34)19-6-4-3-5-7-19)27(35)31-25-11-9-21(17-30-25)38-24-12-13-29-23-16-20(37-2)8-10-22(23)24/h3-13,16-17,34H,14-15H2,1-2H3,(H,30,31,35)
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289587
PNG
(3-Methyl-biphenyl-4-carboxylic acid [(R)-4-guanidi...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1 |TLB:30:28:25:23|
Show InChI InChI=1S/C29H39BN4O3/c1-18-15-20(19-9-6-5-7-10-19)12-13-22(18)26(35)34-25(11-8-14-33-27(31)32)30-36-24-17-21-16-23(28(21,2)3)29(24,4)37-30/h5-7,9-10,12-13,15,21,23-25H,8,11,14,16-17H2,1-4H3,(H,34,35)(H4,31,32,33)/t21?,23?,24-,25+,29+/m1/s1
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0.420n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094115
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cn3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29)
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0.440n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289575
PNG
(3-Methyl-2'-trifluoromethyl-biphenyl-4-carboxylic ...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1C(F)(F)F |TLB:30:28:25:23|
Show InChI InChI=1S/C30H38BF3N4O3/c1-17-14-18(21-8-5-6-9-22(21)30(32,33)34)11-12-20(17)26(39)38-25(10-7-13-37-27(35)36)31-40-24-16-19-15-23(28(19,2)3)29(24,4)41-31/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,38,39)(H4,35,36,37)/t19?,23?,24-,25+,29+/m1/s1
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0.460n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Tyrosine Kinase c-Met Mutant (H1094R)


(Homo sapiens (Human))
BDBM24466
PNG
(1-(2-hydroxy-2-methylpropyl)-N-{5-[(7-methoxyquino...)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C30H29N5O5/c1-19-27(29(37)35(20-8-6-5-7-9-20)34(19)18-30(2,3)38)28(36)33-26-13-11-22(17-32-26)40-25-14-15-31-24-16-21(39-4)10-12-23(24)25/h5-17,38H,18H2,1-4H3,(H,32,33,36)
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0.5 -52.6n/an/an/an/an/a7.422



Amgen



Assay Description
In vitro kinase assays were done to establish IC50 values against recombinant enzymes using homogeneous time-resolved fluorescence (HTRF) assay. For ...


J Med Chem 51: 3688-91 (2008)


Article DOI: 10.1021/jm800401t
BindingDB Entry DOI: 10.7270/Q2FF3QNG
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50146492
PNG
(3-Benzo[1,3]dioxol-5-yl-3-({1-[2-fluoro-5-(1,4,5,6...)
Show SMILES OC(=O)CC(NC(=O)C1CN(C(=O)C1)c1cc(NC2=NCCCN2)ccc1F)c1ccc2OCOc2c1 |t:19|
Show InChI InChI=1S/C25H26FN5O6/c26-17-4-3-16(29-25-27-6-1-7-28-25)10-19(17)31-12-15(9-22(31)32)24(35)30-18(11-23(33)34)14-2-5-20-21(8-14)37-13-36-20/h2-5,8,10,15,18H,1,6-7,9,11-13H2,(H,30,35)(H,33,34)(H2,27,28,29)
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0.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin).


Bioorg Med Chem Lett 14: 2905-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.033
BindingDB Entry DOI: 10.7270/Q2416WJD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000769
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-(5-fluoro-pent...)
Show SMILES FCCCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H25Cl2FN2/c18-16-5-4-15(14-17(16)19)6-9-22-12-10-21(11-13-22)8-3-1-2-7-20/h4-5,14H,1-3,6-13H2
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0.520n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL




J Med Chem 35: 2221-30 (1992)


BindingDB Entry DOI: 10.7270/Q24B31ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000771
PNG
(CHEMBL71049 | [2-(4,5-Dichloro-2-iodo-phenyl)-ethy...)
Show SMILES CN(CCN1CCCC1)CCc1cc(Cl)c(Cl)cc1I
Show InChI InChI=1S/C15H21Cl2IN2/c1-19(8-9-20-5-2-3-6-20)7-4-12-10-13(16)14(17)11-15(12)18/h10-11H,2-9H2,1H3
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0.540n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-pentazocine as radioligand.


J Med Chem 35: 2221-30 (1992)


BindingDB Entry DOI: 10.7270/Q24B31ZD
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50044714
PNG
(1-Butyl-4-[2-(3,4-dichloro-phenyl)-ethyl]-piperazi...)
Show SMILES CCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C16H24Cl2N2/c1-2-3-7-19-9-11-20(12-10-19)8-6-14-4-5-15(17)16(18)13-14/h4-5,13H,2-3,6-12H2,1H3
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0.550n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined


J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383169
PNG
(CHEMBL2032014)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C31H24N6O4/c1-36-29(20-12-15-32-16-13-20)28(31(39)37(36)21-6-4-3-5-7-21)30(38)35-27-11-9-23(19-34-27)41-26-14-17-33-25-18-22(40-2)8-10-24(25)26/h3-19H,1-2H3,(H,34,35,38)
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383168
PNG
(CHEMBL2032015)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5ccccn5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C31H24N6O4/c1-36-29(24-10-6-7-16-32-24)28(31(39)37(36)20-8-4-3-5-9-20)30(38)35-27-14-12-22(19-34-27)41-26-15-17-33-25-18-21(40-2)11-13-23(25)26/h3-19H,1-2H3,(H,34,35,38)
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383172
PNG
(CHEMBL2031912)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCOC5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
Show InChI InChI=1S/C31H27FN4O5/c1-35-29(19-13-15-40-18-19)28(31(38)36(35)21-6-4-3-5-7-21)30(37)34-20-8-11-27(24(32)16-20)41-26-12-14-33-25-17-22(39-2)9-10-23(25)26/h3-12,14,16-17,19H,13,15,18H2,1-2H3,(H,34,37)
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094100
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(3-iodo-2'-sul...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3I)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20IN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.600n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289591
PNG
(2'-Diethylsulfamoyl-3-methyl-biphenyl-4-carboxylic...)
Show SMILES CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C33H48BN5O5S/c1-7-39(8-2)45(41,42)26-13-10-9-12-25(26)22-15-16-24(21(3)18-22)30(40)38-29(14-11-17-37-31(35)36)34-43-28-20-23-19-27(32(23,4)5)33(28,6)44-34/h9-10,12-13,15-16,18,23,27-29H,7-8,11,14,17,19-20H2,1-6H3,(H,38,40)(H4,35,36,37)/t23?,27?,28-,29+,33+/m1/s1
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0.620n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289582
PNG
(3-Methyl-2'-methylsulfonylcarbamate-biphenyl-4-car...)
Show SMILES COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCNC(N)=N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1 |TLB:41:39:36:34|
Show InChI InChI=1S/C31H42BN5O7S/c1-18-15-19(22-9-6-7-10-23(22)45(40,41)37-29(39)42-5)12-13-21(18)27(38)36-26(11-8-14-35-28(33)34)32-43-25-17-20-16-24(30(20,2)3)31(25,4)44-32/h6-7,9-10,12-13,15,20,24-26H,8,11,14,16-17H2,1-5H3,(H,36,38)(H,37,39)(H4,33,34,35)/t20?,24?,25-,26+,31+/m1/s1
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0.640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50084682
PNG
(1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(=O)(=O)NC(C)(C)C |TLB:30:28:25:23|
Show InChI InChI=1S/C33H48BN5O5S/c1-20-17-21(24-11-8-9-12-25(24)45(41,42)39-31(2,3)4)14-15-23(20)29(40)38-28(13-10-16-37-30(35)36)34-43-27-19-22-18-26(32(22,5)6)33(27,7)44-34/h8-9,11-12,14-15,17,22,26-28,39H,10,13,16,18-19H2,1-7H3,(H,38,40)(H4,35,36,37)/t22?,26?,27-,28+,33+/m1/s1
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0.700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50146497
PNG
(3-Benzo[1,3]dioxol-5-yl-3-({5-oxo-1-[3-(1,4,5,6-te...)
Show SMILES OC(=O)CC(NC(=O)C1CN(C(=O)C1)c1cccc(NC2=NCCCN2)c1)c1ccc2OCOc2c1 |t:21|
Show InChI InChI=1S/C25H27N5O6/c31-22-10-16(13-30(22)18-4-1-3-17(11-18)28-25-26-7-2-8-27-25)24(34)29-19(12-23(32)33)15-5-6-20-21(9-15)36-14-35-20/h1,3-6,9,11,16,19H,2,7-8,10,12-14H2,(H,29,34)(H,32,33)(H2,26,27,28)
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Affinity for alphaIIb-beta3 integrin


Bioorg Med Chem Lett 14: 2905-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.033
BindingDB Entry DOI: 10.7270/Q2416WJD
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094096
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(3-chloro-2'-s...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Cl)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20ClN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.700n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383194
PNG
(CHEMBL2032018)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cc(C)on5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C30H24N6O5/c1-18-15-24(34-41-18)28-27(30(38)36(35(28)2)19-7-5-4-6-8-19)29(37)33-26-12-10-21(17-32-26)40-25-13-14-31-23-16-20(39-3)9-11-22(23)25/h4-17H,1-3H3,(H,32,33,37)
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383206
PNG
(CHEMBL2032019)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5csc(C)n5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C30H24N6O4S/c1-18-33-24(17-41-18)28-27(30(38)36(35(28)2)19-7-5-4-6-8-19)29(37)34-26-12-10-21(16-32-26)40-25-13-14-31-23-15-20(39-3)9-11-22(23)25/h4-17H,1-3H3,(H,32,34,37)
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094090
PNG
(2-(5-Carbamimidoyl-2,3-dihydro-1H-indol-3-yl)-N-(2...)
Show SMILES NC(=N)c1ccc2NCC(CC(=O)Nc3ccc(cc3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H23N5O3S/c24-23(25)15-7-10-20-19(11-15)16(13-27-20)12-22(29)28-17-8-5-14(6-9-17)18-3-1-2-4-21(18)32(26,30)31/h1-11,16,27H,12-13H2,(H3,24,25)(H,28,29)(H2,26,30,31)
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0.710n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094096
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-(3-chloro-2'-s...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Cl)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20ClN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.790n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X from rabbit purified enzyme


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383195
PNG
(CHEMBL2032031)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(O)CN)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
Show InChI InChI=1S/C30H28FN5O5/c1-18-28(30(39)36(20-6-4-3-5-7-20)35(18)17-21(37)16-32)29(38)34-19-8-11-27(24(31)14-19)41-26-12-13-33-25-15-22(40-2)9-10-23(25)26/h3-15,21,37H,16-17,32H2,1-2H3,(H,34,38)
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0.800n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383198
PNG
(CHEMBL2032029)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C29H27N5O5/c1-18(35)17-33-19(2)27(29(37)34(33)20-7-5-4-6-8-20)28(36)32-26-12-10-22(16-31-26)39-25-13-14-30-24-15-21(38-3)9-11-23(24)25/h4-16,18,35H,17H2,1-3H3,(H,31,32,36)
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0.800n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383208
PNG
(CHEMBL2032016)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(-c5cccnc5)n(C)n(-c5ccccc5)c4=O)nc3)ccnc2c1
Show InChI InChI=1S/C31H24N6O4/c1-36-29(20-7-6-15-32-18-20)28(31(39)37(36)21-8-4-3-5-9-21)30(38)35-27-13-11-23(19-34-27)41-26-14-16-33-25-17-22(40-2)10-12-24(25)26/h3-19H,1-2H3,(H,34,35,38)
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0.800n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50000769
PNG
(1-[2-(3,4-Dichloro-phenyl)-ethyl]-4-(5-fluoro-pent...)
Show SMILES FCCCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1
Show InChI InChI=1S/C17H25Cl2FN2/c18-16-5-4-15(14-17(16)19)6-9-22-12-10-21(11-13-22)8-3-1-2-7-20/h4-5,14H,1-3,6-13H2
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0.860n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity against sigma receptor from guinea pig brain, using [3H](+)-3-PPP as radioligand.


J Med Chem 35: 2221-30 (1992)


BindingDB Entry DOI: 10.7270/Q24B31ZD
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383202
PNG
(CHEMBL2032023)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)=C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
Show InChI InChI=1S/C31H27FN4O4/c1-19(2)18-35-20(3)29(31(38)36(35)22-8-6-5-7-9-22)30(37)34-21-10-13-28(25(32)16-21)40-27-14-15-33-26-17-23(39-4)11-12-24(26)27/h5-17H,1,18H2,2-4H3,(H,34,37)
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0.900n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383197
PNG
(CHEMBL2029375)
Show SMILES CC[C@H](O)Cn1c(C)c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)ccc34)c(F)c2)c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C31H29FN4O5/c1-4-22(37)18-35-19(2)29(31(39)36(35)21-8-6-5-7-9-21)30(38)34-20-10-13-28(25(32)16-20)41-27-14-15-33-26-17-23(40-3)11-12-24(26)27/h5-17,22,37H,4,18H2,1-3H3,(H,34,38)/t22-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094092
PNG
(CHEMBL336661 | N-(3-Bromo-2'-sulfamoyl-biphenyl-4-...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cc3Br)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C23H20BrN5O3S/c24-18-10-13(16-3-1-2-4-21(16)33(27,31)32)5-8-20(18)29-22(30)11-15-12-28-19-7-6-14(23(25)26)9-17(15)19/h1-10,12,28H,11H2,(H3,25,26)(H,29,30)(H2,27,31,32)
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0.900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X from rabbit purified enzyme


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50383173
PNG
(CHEMBL2031911)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C5CCCO5)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
Show InChI InChI=1S/C31H27FN4O5/c1-35-29(27-9-6-16-40-27)28(31(38)36(35)20-7-4-3-5-8-20)30(37)34-19-10-13-26(23(32)17-19)41-25-14-15-33-24-18-21(39-2)11-12-22(24)25/h3-5,7-8,10-15,17-18,27H,6,9,16H2,1-2H3,(H,34,37)
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0.900n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of c-Met by HTRF assay


J Med Chem 55: 1868-97 (2012)


Article DOI: 10.1021/jm201331s
BindingDB Entry DOI: 10.7270/Q23B616C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094115
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cn3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29)
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0.920n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against human coagulation factor X


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289586
PNG
(3-Methyl-2'-sulfamoyl-biphenyl-4-carboxylic acid [...)
Show SMILES Cc1cc(ccc1C(=O)N[C@@H](CCCNC(N)=N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1)-c1ccccc1S(N)(=O)=O |TLB:30:28:25:23|
Show InChI InChI=1S/C29H40BN5O5S/c1-17-14-18(21-8-5-6-9-22(21)41(33,37)38)11-12-20(17)26(36)35-25(10-7-13-34-27(31)32)30-39-24-16-19-15-23(28(19,2)3)29(24,4)40-30/h5-6,8-9,11-12,14,19,23-25H,7,10,13,15-16H2,1-4H3,(H,35,36)(H4,31,32,34)(H2,33,37,38)/t19?,23?,24-,25+,29+/m1/s1
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0.920n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50094115
PNG
(2-(5-Carbamimidoyl-1H-indol-3-yl)-N-[5-(2-sulfamoy...)
Show SMILES NC(=N)c1ccc2[nH]cc(CC(=O)Nc3ccc(cn3)-c3ccccc3S(N)(=O)=O)c2c1
Show InChI InChI=1S/C22H20N6O3S/c23-22(24)13-5-7-18-17(9-13)15(12-26-18)10-21(29)28-20-8-6-14(11-27-20)16-3-1-2-4-19(16)32(25,30)31/h1-9,11-12,26H,10H2,(H3,23,24)(H2,25,30,31)(H,27,28,29)
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0.930n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X from rabbit purified enzyme


J Med Chem 43: 4398-415 (2000)


BindingDB Entry DOI: 10.7270/Q2JS9PP5
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289576
PNG
(Biphenyl-4-carboxylic acid [(R)-4-guanidino-1-((2S...)
Show SMILES CC1(C)C2CC1[C@]1(C)OB(O[C@@H]1C2)[C@H](CCCNC(N)=N)NC(=O)c1ccc(cc1)-c1ccccc1 |THB:8:6:1:4|
Show InChI InChI=1S/C28H37BN4O3/c1-27(2)21-16-22(27)28(3)23(17-21)35-29(36-28)24(10-7-15-32-26(30)31)33-25(34)20-13-11-19(12-14-20)18-8-5-4-6-9-18/h4-6,8-9,11-14,21-24H,7,10,15-17H2,1-3H3,(H,33,34)(H4,30,31,32)/t21?,22?,23-,24+,28+/m1/s1
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0.940n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 7: 1595-1600 (1997)


Article DOI: 10.1016/S0960-894X(97)00254-0
BindingDB Entry DOI: 10.7270/Q2VQ32PJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50044713
PNG
(2-[2-(3,4-Dichloro-phenyl)-ethyl]-octahydro-pyrido...)
Show SMILES Clc1ccc(CCN2CCN3CCCCC3C2)cc1Cl
Show InChI InChI=1S/C16H22Cl2N2/c17-15-5-4-13(11-16(15)18)6-8-19-9-10-20-7-2-1-3-14(20)12-19/h4-5,11,14H,1-3,6-10,12H2
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0.980n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Ability to displace [3H](+)-pentazocine at sigma receptor in guinea pig brain membrane was determined


J Med Chem 36: 2311-20 (1993)


BindingDB Entry DOI: 10.7270/Q2RF5VNP
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM24459
PNG
(N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}...)
Show SMILES COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
Show InChI InChI=1S/C28H23FN4O4/c1-17-26(28(35)33(32(17)2)19-7-5-4-6-8-19)27(34)31-18-9-12-25(22(29)15-18)37-24-13-14-30-23-16-20(36-3)10-11-21(23)24/h4-16H,1-3H3,(H,31,34)
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1 -50.9n/an/an/an/an/a7.422



Amgen



Assay Description
In vitro kinase assays were done to establish IC50 values against recombinant enzymes using homogeneous time-resolved fluorescence (HTRF) assay. For ...


J Med Chem 51: 3688-91 (2008)


Article DOI: 10.1021/jm800401t
BindingDB Entry DOI: 10.7270/Q2FF3QNG
More data for this
Ligand-Target Pair
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