Found 914 hits with Last Name = 'nichols' and Initial = 'a' 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 |
|---|
Oxytocin receptor
(Homo sapiens (Human)) | BDBM86210
(CAS_50-56-6 | NSC_439302 | Oxytocin)Show SMILES CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64) | PDB
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| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LCG Bioscience
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 306: 253-61 (2003)
Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50326722
((Z)-3-(4-(N-(4-chlorophenyl)-N-(2-oxo-2-(2-(2-oxoi...)Show SMILES CN(C)CCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16H,5,10,17-20H2,1-2H3,(H,32,38)(H,34,39)(H,33,35,40) | PDB
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| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(RAT) | BDBM50326722
((Z)-3-(4-(N-(4-chlorophenyl)-N-(2-oxo-2-(2-(2-oxoi...)Show SMILES CN(C)CCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C30H33ClN6O5S/c1-36(2)19-5-18-32-27(38)17-10-21-8-15-24(16-9-21)43(41,42)37(23-13-11-22(31)12-14-23)20-28(39)34-35-29-25-6-3-4-7-26(25)33-30(29)40/h3-4,6-9,11-16H,5,10,17-20H2,1-2H3,(H,32,38)(H,34,39)(H,33,35,40) | PDB
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| 0.670 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM86210
(CAS_50-56-6 | NSC_439302 | Oxytocin)Show SMILES CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64) | PDB
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| 0.710 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LCG Bioscience
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 306: 253-61 (2003)
Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50410616
(CHEMBL2113185)Show SMILES Clc1ccc(cc1)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)S(=O)(=O)c1ccc(OCCN2CCOCC2)cc1 Show InChI InChI=1S/C28H28ClN5O6S/c29-20-5-7-21(8-6-20)34(19-26(35)31-32-27-24-3-1-2-4-25(24)30-28(27)36)41(37,38)23-11-9-22(10-12-23)40-18-15-33-13-16-39-17-14-33/h1-12H,13-19H2,(H,31,35)(H,30,32,36) | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50410618
(CHEMBL2113181)Show SMILES OCCCNC(=O)CCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C28H28ClN5O6S/c29-20-9-11-21(12-10-20)34(18-26(37)32-33-27-23-4-1-2-5-24(23)31-28(27)38)41(39,40)22-13-6-19(7-14-22)8-15-25(36)30-16-3-17-35/h1-2,4-7,9-14,35H,3,8,15-18H2,(H,30,36)(H,32,37)(H,31,33,38) | PDB
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| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288109
(CHEMBL82123 | {2-Benzyl-7-[methyl-(2-piperidin-4-y...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(Cc3ccccc3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C28H35N3O4/c1-30(14-11-20-9-12-29-13-10-20)27(34)22-7-8-23-19-31(18-21-5-3-2-4-6-21)28(35)25(17-26(32)33)16-24(23)15-22/h2-8,15,20,25,29H,9-14,16-19H2,1H3,(H,32,33) | PDB
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| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50410625
(CHEMBL2113201)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C27H28ClN5O5S/c1-32(2)16-5-17-38-21-12-14-22(15-13-21)39(36,37)33(20-10-8-19(28)9-11-20)18-25(34)30-31-26-23-6-3-4-7-24(23)29-27(26)35/h3-4,6-15H,5,16-18H2,1-2H3,(H,30,34)(H,29,31,35) | PDB
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| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288120
(CHEMBL313768 | {2-Cyclohexyl-7-[methyl-(2-piperidi...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C3CCCCC3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C27H39N3O4/c1-29(14-11-19-9-12-28-13-10-19)26(33)20-7-8-21-18-30(24-5-3-2-4-6-24)27(34)23(17-25(31)32)16-22(21)15-20/h7-8,15,19,23-24,28H,2-6,9-14,16-18H2,1H3,(H,31,32) | PDB
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074035
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288119
(CHEMBL84073 | {2-Butyl-7-[methyl-(2-piperidin-4-yl...)Show SMILES CCCCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1 Show InChI InChI=1S/C25H37N3O4/c1-3-4-12-28-17-20-6-5-19(14-21(20)15-22(25(28)32)16-23(29)30)24(31)27(2)13-9-18-7-10-26-11-8-18/h5-6,14,18,22,26H,3-4,7-13,15-17H2,1-2H3,(H,29,30) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288115
(CHEMBL82746 | {2-(3-Methyl-butyl)-7-[methyl-(2-pip...)Show SMILES CC(C)CCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1 Show InChI InChI=1S/C26H39N3O4/c1-18(2)8-13-29-17-21-5-4-20(14-22(21)15-23(26(29)33)16-24(30)31)25(32)28(3)12-9-19-6-10-27-11-7-19/h4-5,14,18-19,23,27H,6-13,15-17H2,1-3H3,(H,30,31) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288118
(CHEMBL312122 | {2-Methyl-7-[methyl-(2-piperidin-4-...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C22H31N3O4/c1-24(10-7-15-5-8-23-9-6-15)21(28)16-3-4-17-14-25(2)22(29)19(13-20(26)27)12-18(17)11-16/h3-4,11,15,19,23H,5-10,12-14H2,1-2H3,(H,26,27) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074035
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50054826
(CHEMBL144474 | [7-([4,4']Bipiperidinyl-1-carbonyl)...)Show SMILES OC(=O)CC1Nc2ccc(cc2CN(CCc2ccccc2)C1=O)C(=O)N1CCC(CC1)C1CCNCC1 Show InChI InChI=1S/C30H38N4O4/c35-28(36)19-27-30(38)34(15-10-21-4-2-1-3-5-21)20-25-18-24(6-7-26(25)32-27)29(37)33-16-11-23(12-17-33)22-8-13-31-14-9-22/h1-7,18,22-23,27,31-32H,8-17,19-20H2,(H,35,36) | PDB
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| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets |
J Med Chem 39: 4867-70 (1997)
Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50054827
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35) | PDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets |
J Med Chem 39: 4867-70 (1997)
Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50054827
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35) | PDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50410634
(CHEMBL2113189)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)NC(=O)c2ccccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C28H28ClN5O6S/c1-33(2)16-5-17-40-21-12-14-22(15-13-21)41(38,39)34(20-10-8-19(29)9-11-20)18-25(35)31-32-26-23-6-3-4-7-24(23)27(36)30-28(26)37/h3-4,6-15H,5,16-18H2,1-2H3,(H,31,35)(H,30,36,37)/b32-26- | PDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50054827
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35) | PDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288117
(CHEMBL83756 | {2-[2-(4-Fluoro-phenyl)-ethyl]-7-[me...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccc(F)cc3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C29H36FN3O4/c1-32(14-10-21-8-12-31-13-9-21)28(36)22-4-5-23-19-33(15-11-20-2-6-26(30)7-3-20)29(37)25(18-27(34)35)17-24(23)16-22/h2-7,16,21,25,31H,8-15,17-19H2,1H3,(H,34,35) | PDB
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074030
(CHEMBL356020 | {8-[Methyl-(2-piperidin-4-yl-ethyl)...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1 Show InChI InChI=1S/C28H36N4O4/c1-31(15-11-21-9-13-29-14-10-21)27(35)22-7-8-23-19-32(16-12-20-5-3-2-4-6-20)28(36)25(18-26(33)34)30-24(23)17-22/h2-8,17,21,25,29-30H,9-16,18-19H2,1H3,(H,33,34) | PDB
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(RAT) | BDBM86210
(CAS_50-56-6 | NSC_439302 | Oxytocin)Show SMILES CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(N)=O Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64) | PDB
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| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LCG Bioscience
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 306: 253-61 (2003)
Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288113
(CHEMBL311696 | [7-[Methyl-(2-piperidin-4-yl-ethyl)...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCCCCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C32H43N3O4/c1-34(19-15-25-13-16-33-17-14-25)31(38)26-11-12-27-23-35(18-7-3-6-10-24-8-4-2-5-9-24)32(39)29(22-30(36)37)21-28(27)20-26/h2,4-5,8-9,11-12,20,25,29,33H,3,6-7,10,13-19,21-23H2,1H3,(H,36,37) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288110
(CHEMBL84063 | {2-(3,3-Dimethyl-butyl)-7-[methyl-(2...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC(C)(C)C)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C27H41N3O4/c1-27(2,3)10-14-30-18-21-6-5-20(15-22(21)16-23(26(30)34)17-24(31)32)25(33)29(4)13-9-19-7-11-28-12-8-19/h5-6,15,19,23,28H,7-14,16-18H2,1-4H3,(H,31,32) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288114
(CHEMBL312409 | {2-Isopropyl-7-[methyl-(2-piperidin...)Show SMILES CC(C)N1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1 Show InChI InChI=1S/C24H35N3O4/c1-16(2)27-15-19-5-4-18(12-20(19)13-21(24(27)31)14-22(28)29)23(30)26(3)11-8-17-6-9-25-10-7-17/h4-5,12,16-17,21,25H,6-11,13-15H2,1-3H3,(H,28,29) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50036088
(CHEMBL18734 | [(6S,13S)-13-(3-Guanidino-propyl)-14...)Show SMILES CN1[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)Nc2ccccc2SSc2ccccc2C1=O Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets |
J Med Chem 38: 9-12 (1995)
BindingDB Entry DOI: 10.7270/Q2PN94PD |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074029
(CHEMBL153162 | [8-(4-Carbamimidoyl-benzoylamino)-3...)Show SMILES NC(=N)c1ccc(cc1)C(=O)Nc1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1 Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-6-8-19(9-7-18)26(35)30-21-11-10-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-21/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34) | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50074044
(CHEMBL152156 | [(S)-8-(4-Carbamimidoyl-phenylcarba...)Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)[C@H](CC(O)=O)Nc3c2)cc1 Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)/t23-/m0/s1 | PDB
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288108
(CHEMBL82727 | {2-(2-Cyclohexyl-ethyl)-7-[methyl-(2...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC3CCCCC3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C29H43N3O4/c1-31(15-11-22-9-13-30-14-10-22)28(35)23-7-8-24-20-32(16-12-21-5-3-2-4-6-21)29(36)26(19-27(33)34)18-25(24)17-23/h7-8,17,21-22,26,30H,2-6,9-16,18-20H2,1H3,(H,33,34) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50410622
(CHEMBL2113203)Show SMILES CN(C)CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C26H26ClN5O5S/c1-31(2)15-16-37-20-11-13-21(14-12-20)38(35,36)32(19-9-7-18(27)8-10-19)17-24(33)29-30-25-22-5-3-4-6-23(22)28-26(25)34/h3-14H,15-17H2,1-2H3,(H,29,33)(H,28,30,34) | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50040737
(CHEMBL165266 | [(7R,13R)-13-(3-Guanidino-propyl)-1...)Show SMILES CN1[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)Nc2ccccc2SSc2ccccc2C1=O Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m1/s1 | PDB
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| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals Research and Development
Curated by ChEMBL
| Assay Description
Tested for inhibition of fibrinogen binding to purified GPIIb/IIIa isolated from human platelets and reconstituted in liposomes |
J Med Chem 37: 769-80 (1994)
BindingDB Entry DOI: 10.7270/Q2445KJB |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50040747
((3R,4R,7S,13S,16R)-16-Acetylamino-7-carboxymethyl-...)Show SMILES CN1[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@H](SSC[C@H](NC(C)=O)C1=O)c1ccccc1)C(O)=O Show InChI InChI=1S/C27H38N8O9S2/c1-14(36)32-17-13-45-46-22(15-7-4-3-5-8-15)21(26(43)44)34-23(40)16(11-20(38)39)33-19(37)12-31-24(41)18(35(2)25(17)42)9-6-10-30-27(28)29/h3-5,7-8,16-18,21-22H,6,9-13H2,1-2H3,(H,31,41)(H,32,36)(H,33,37)(H,34,40)(H,38,39)(H,43,44)(H4,28,29,30)/t16-,17-,18-,21-,22+/m0/s1 | PDB
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SmithKline Beecham Pharmaceuticals Research and Development
Curated by ChEMBL
| Assay Description
Tested for inhibition of fibrinogen binding to purified GPIIb/IIIa isolated from human platelets and reconstituted in liposomes |
J Med Chem 37: 769-80 (1994)
BindingDB Entry DOI: 10.7270/Q2445KJB |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50036089
(CHEMBL18288 | [8-(4-Carbamimidoyl-phenylcarbamoyl)...)Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)C(CC(O)=O)Nc3c2)cc1 Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34) | PDB
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-SKF- 107260 binding to purified alphaIIb-beta3 integrin of human platelets |
J Med Chem 38: 9-12 (1995)
BindingDB Entry DOI: 10.7270/Q2PN94PD |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50054830
(CHEMBL356986 | [(R)-7-([4,4']Bipiperidinyl-1-carbo...)Show SMILES CN1Cc2cc(ccc2N[C@H](CC(O)=O)C1=O)C(=O)N1CCC(CC1)C1CCNCC1 Show InChI InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)/t20-/m1/s1 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets |
J Med Chem 39: 4867-70 (1997)
Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288121
(CHEMBL310875 | {7-[Methyl-(2-piperidin-4-yl-ethyl)...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3cccs3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C27H35N3O4S/c1-29(12-8-19-6-10-28-11-7-19)26(33)20-4-5-21-18-30(13-9-24-3-2-14-35-24)27(34)23(17-25(31)32)16-22(21)15-20/h2-5,14-15,19,23,28H,6-13,16-18H2,1H3,(H,31,32) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50040761
(CHEMBL164427 | [(4S,7R,13R,16S)-16-Acetylamino-4-c...)Show SMILES CN1[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](C(N)=O)C(C)(C)SSC(C)(C)[C@@H](NC(C)=O)C1=O Show InChI InChI=1S/C25H43N9O8S2/c1-12(35)31-18-22(42)34(6)14(8-7-9-29-23(27)28)21(41)30-11-15(36)32-13(10-16(37)38)20(40)33-17(19(26)39)24(2,3)43-44-25(18,4)5/h13-14,17-18H,7-11H2,1-6H3,(H2,26,39)(H,30,41)(H,31,35)(H,32,36)(H,33,40)(H,37,38)(H4,27,28,29)/t13-,14-,17+,18+/m1/s1 | PDB
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| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals Research and Development
Curated by ChEMBL
| Assay Description
Tested for inhibition of fibrinogen binding to purified GPIIb/IIIa isolated from human platelets and reconstituted in liposomes |
J Med Chem 37: 769-80 (1994)
BindingDB Entry DOI: 10.7270/Q2445KJB |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50040737
(CHEMBL165266 | [(7R,13R)-13-(3-Guanidino-propyl)-1...)Show SMILES CN1[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)Nc2ccccc2SSc2ccccc2C1=O Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m1/s1 | PDB
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| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-SKF- 107260 binding to purified GPIIb/IIIa from human platelets reconstituted in liposomes |
J Med Chem 37: 769-80 (1994)
BindingDB Entry DOI: 10.7270/Q2445KJB |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(RAT) | BDBM50410634
(CHEMBL2113189)Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)NC(=O)c2ccccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C28H28ClN5O6S/c1-33(2)16-5-17-40-21-12-14-22(15-13-21)41(38,39)34(20-10-8-19(29)9-11-20)18-25(35)31-32-26-23-6-3-4-7-24(23)27(36)30-28(26)37/h3-4,6-15H,5,16-18H2,1-2H3,(H,31,35)(H,30,36,37)/b32-26- | PDB
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| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50036089
(CHEMBL18288 | [8-(4-Carbamimidoyl-phenylcarbamoyl)...)Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)C(CC(O)=O)Nc3c2)cc1 Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34) | PDB
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| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets |
J Med Chem 39: 4867-70 (1997)
Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50036089
(CHEMBL18288 | [8-(4-Carbamimidoyl-phenylcarbamoyl)...)Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)C(CC(O)=O)Nc3c2)cc1 Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34) | PDB
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| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50036088
(CHEMBL18734 | [(6S,13S)-13-(3-Guanidino-propyl)-14...)Show SMILES CN1[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)Nc2ccccc2SSc2ccccc2C1=O Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1 | PDB
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| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets |
J Med Chem 39: 4867-70 (1997)
Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50036089
(CHEMBL18288 | [8-(4-Carbamimidoyl-phenylcarbamoyl)...)Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)C(CC(O)=O)Nc3c2)cc1 Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34) | PDB
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| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human... |
J Med Chem 42: 545-59 (1999)
Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50410619
(CHEMBL2113208)Show SMILES COCCOCCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1 Show InChI InChI=1S/C27H27ClN4O7S/c1-37-14-15-38-16-17-39-21-10-12-22(13-11-21)40(35,36)32(20-8-6-19(28)7-9-20)18-25(33)30-31-26-23-4-2-3-5-24(23)29-27(26)34/h2-13H,14-18H2,1H3,(H,30,33)(H,29,31,34) | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288112
(CHEMBL79425 | {7-[Methyl-(2-piperidin-4-yl-ethyl)-...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C29H37N3O4/c1-31(15-11-22-9-13-30-14-10-22)28(35)23-7-8-24-20-32(16-12-21-5-3-2-4-6-21)29(36)26(19-27(33)34)18-25(24)17-23/h2-8,17,22,26,30H,9-16,18-20H2,1H3,(H,33,34) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50288111
(CHEMBL419838 | {7-[Methyl-(2-piperidin-4-yl-ethyl)...)Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CNC(=O)C(CC(O)=O)Cc2c1 Show InChI InChI=1S/C21H29N3O4/c1-24(9-6-14-4-7-22-8-5-14)21(28)15-2-3-16-13-23-20(27)18(12-19(25)26)11-17(16)10-15/h2-3,10,14,18,22H,4-9,11-13H2,1H3,(H,23,27)(H,25,26) | PDB
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TBA
Curated by ChEMBL
| Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin |
Bioorg Med Chem Lett 6: 2481-2486 (1996)
Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4 |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM86209
(Atosiban | CAS_90779-69-4 | NSC_0)Show SMILES CCOc1ccc(CC2NC(=O)CCSSCC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)O)C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)cc1 Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63) | PDB
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| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
LCG Bioscience
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 306: 253-61 (2003)
Article DOI: 10.1124/jpet.103.049395
BindingDB Entry DOI: 10.7270/Q2MC8XKT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50410640
(CHEMBL2113198)Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=C1C(=O)Nc2ccccc12)c1ccc(Cl)cc1 |w:17.17| Show InChI InChI=1S/C24H21ClN4O5S/c1-2-34-18-11-13-19(14-12-18)35(32,33)29(17-9-7-16(25)8-10-17)15-22(30)27-28-23-20-5-3-4-6-21(20)26-24(23)31/h3-14H,2,15H2,1H3,(H,27,30)(H,26,28,31) | PDB
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| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells |
J Med Chem 48: 7882-905 (2005)
Article DOI: 10.1021/jm050645f
BindingDB Entry DOI: 10.7270/Q2QF8TN3 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50003319
(3-(2-{5-Guanidino-2-[(2-mercapto-benzoyl)-methyl-a...)Show SMILES CN([C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)Nc1ccccc1S)C(=O)c1ccccc1S Show InChI InChI=1S/C26H33N7O6S2/c1-33(25(39)15-7-2-4-10-19(15)40)18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41/h2-5,7-8,10-11,17-18,40-41H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1 | PDB
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of ADP-induced platelet aggregation in canine platelet-rich plasma |
J Med Chem 35: 3962-9 (1992)
BindingDB Entry DOI: 10.7270/Q2028QG9 |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50230131
(SKF-107260)Show SMILES [#6]-[#7]-1-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-c2ccccc2-[#16]-[#16]-c2ccccc2-[#6]-1=O Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)/t17-,18-/m0/s1 | PDB
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| PC cid
PC sid
UniChem
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| PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of [3H]-107260 binding to purified Fibrinogen receptor of human platelets |
J Med Chem 35: 3970-2 (1992)
BindingDB Entry DOI: 10.7270/Q2V9871V |
More data for this
Ligand-Target Pair | |
Integrin alpha-IIb/beta-3
(Homo sapiens (Human)) | BDBM50054831
(CHEMBL143219 | [7-([4,4']Bipiperidinyl-1-carbonyl)...)Show SMILES CN1Cc2cc(ccc2NC(CC(O)=O)C1=O)C(=O)N1CCC(CC1)C1CCNCC1 Show InChI InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets |
J Med Chem 39: 4867-70 (1997)
Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
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