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Compile Data Set for Download or QSAR

Found 867 hits with Last Name = 'elliott' and Initial = 'jd'   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM85335
PNG
(SB 234551 | SB-234551)
Show SMILES CCCCn1ncc(\C=C(/Cc2cc3OCOc3cc2OC)C(O)=O)c1-c1ccc(OC)cc1OCc1ccccc1C(O)=O
Show InChI InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+
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0.130n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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0.430n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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1.5n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040737
PNG
(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
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2.10n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040747
PNG
((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
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2.10n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040761
PNG
(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
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2.5n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040737
PNG
(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
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2.60n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040769
PNG
((7S,13S,16R)-16-Amino-7-carboxymethyl-13-(3-guanid...)
Show SMILES CN1[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(O)=O)C(C)(C)SSC[C@H](N)C1=O
Show InChI InChI=1S/C21H36N8O8S2/c1-21(2)15(19(36)37)28-16(33)11(7-14(31)32)27-13(30)8-26-17(34)12(5-4-6-25-20(23)24)29(3)18(35)10(22)9-38-39-21/h10-12,15H,4-9,22H2,1-3H3,(H,26,34)(H,27,30)(H,28,33)(H,31,32)(H,36,37)(H4,23,24,25)/t10-,11-,12-,15-/m0/s1
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4.80n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040755
PNG
((7S,13S,16R)-16-Acetylamino-7-carboxymethyl-13-(3-...)
Show SMILES CN1[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(O)=O)C(C)(C)SSC[C@H](NC(C)=O)C1=O
Show InChI InChI=1S/C23H38N8O9S2/c1-11(32)28-13-10-41-42-23(2,3)17(21(39)40)30-18(36)12(8-16(34)35)29-15(33)9-27-19(37)14(31(4)20(13)38)6-5-7-26-22(24)25/h12-14,17H,5-10H2,1-4H3,(H,27,37)(H,28,32)(H,29,33)(H,30,36)(H,34,35)(H,39,40)(H4,24,25,26)/t12-,13-,14-,17-/m0/s1
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8.5n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040752
PNG
(CHEMBL2371457 | [(7S,13S,16R)-16-Amino-4-carbamoyl...)
Show SMILES CN1[C@@H](CCCN=C(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@H](N)C1=O
Show InChI InChI=1S/C21H37N9O7S2/c1-21(2)15(16(23)34)29-17(35)11(7-14(32)33)28-13(31)8-27-18(36)12(5-4-6-26-20(24)25)30(3)19(37)10(22)9-38-39-21/h10-12,15H,4-9,22H2,1-3H3,(H2,23,34)(H,27,36)(H,28,31)(H,29,35)(H,32,33)(H4,24,25,26)/t10-,11-,12-,15-/m0/s1
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9.30n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040742
PNG
(CHEMBL165459 | [(11R,17R)-17-(3-Guanidino-propyl)-...)
Show SMILES CN1[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)NCCSSc2ccccc2C1=O
Show InChI InChI=1S/C22H31N7O6S2/c1-29-15(6-4-8-26-22(23)24)20(34)27-12-17(30)28-14(11-18(31)32)19(33)25-9-10-36-37-16-7-3-2-5-13(16)21(29)35/h2-3,5,7,14-15H,4,6,8-12H2,1H3,(H,25,33)(H,27,34)(H,28,30)(H,31,32)(H4,23,24,26)/t14-,15-/m1/s1
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9.5n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041616
PNG
((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H26O6/c1-3-12-31-19-9-10-20-21(14-19)24(16-4-7-18(30-2)8-5-16)26(27(28)29)25(20)17-6-11-22-23(13-17)33-15-32-22/h4-11,13-14,24-26H,3,12,15H2,1-2H3,(H,28,29)/t24-,25+,26+/m1/s1
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11.3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040750
PNG
(CHEMBL2371446 | [(7S,13S,16R)-16-Benzoylamino-4-ca...)
Show SMILES CN1[C@@H](CCCN=C(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@H](NC(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C28H41N9O8S2/c1-28(2)21(22(29)41)36-24(43)16(12-20(39)40)34-19(38)13-33-25(44)18(10-7-11-32-27(30)31)37(3)26(45)17(14-46-47-28)35-23(42)15-8-5-4-6-9-15/h4-6,8-9,16-18,21H,7,10-14H2,1-3H3,(H2,29,41)(H,33,44)(H,34,38)(H,35,42)(H,36,43)(H,39,40)(H4,30,31,32)/t16-,17-,18-,21-/m0/s1
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13.7n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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14.7n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041622
PNG
((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-5-hydroxy-3-(4-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(O)cc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21-,22+,23+/m1/s1
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15n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040760
PNG
(CHEMBL355861 | [(4S,7R,13R,19S)-19-Acetylamino-4-c...)
Show SMILES CN1CC(=O)N(C)[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@@H](NC(C)=O)C1=O
Show InChI InChI=1S/C26H44N10O9S2/c1-13(37)32-15-12-46-47-26(2,3)20(21(27)42)34-22(43)14(9-19(40)41)33-17(38)10-31-23(44)16(7-6-8-30-25(28)29)36(5)18(39)11-35(4)24(15)45/h14-16,20H,6-12H2,1-5H3,(H2,27,42)(H,31,44)(H,32,37)(H,33,38)(H,34,43)(H,40,41)(H4,28,29,30)/t14-,15-,16-,20+/m1/s1
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20n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040741
PNG
(CHEMBL349194 | [(7R,13S)-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
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20n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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21n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040753
PNG
(CHEMBL2371459 | [(7S,13S,16R)-4-Carbamoyl-13-(3-gu...)
Show SMILES CC(S)C(=O)N[C@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O)C(N)=O
Show InChI InChI=1S/C24H41N9O8S3/c1-11(42)19(38)31-13-10-43-44-24(2,3)17(18(25)37)32-20(39)12(8-16(35)36)30-15(34)9-29-21(40)14(33(4)22(13)41)6-5-7-28-23(26)27/h11-14,17,42H,5-10H2,1-4H3,(H2,25,37)(H,29,40)(H,30,34)(H,31,38)(H,32,39)(H,35,36)(H4,26,27,28)/t11?,12-,13-,14-,17-/m0/s1
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24.3n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040771
PNG
(CHEMBL165212 | [(12S,18S)-18-(3-Guanidino-propyl)-...)
Show SMILES CN1CC(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)Nc2ccccc2SSc2ccccc2C1=O
Show InChI InChI=1S/C29H36N8O7S2/c1-36-16-24(39)37(2)20(10-7-13-32-29(30)31)27(43)33-15-23(38)34-19(14-25(40)41)26(42)35-18-9-4-6-12-22(18)46-45-21-11-5-3-8-17(21)28(36)44/h3-6,8-9,11-12,19-20H,7,10,13-16H2,1-2H3,(H,33,43)(H,34,38)(H,35,42)(H,40,41)(H4,30,31,32)/t19-,20-/m0/s1
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24.5n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445876
PNG
(CHEMBL3105692)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21Cl2NO4S2/c1-2-36(33,34)20-12-10-17(11-13-20)14-24(31)30-25-16-22(18-6-5-7-19(28)15-18)27(35-25)26(32)21-8-3-4-9-23(21)29/h3-13,15-16H,2,14H2,1H3,(H,30,31)
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040770
PNG
(CHEMBL351640 | [(8S,11R,17R)-8-Acetylamino-11-(3-g...)
Show SMILES CN1[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)Nc2ccccc2SSC[C@@H](NC(C)=O)C1=O
Show InChI InChI=1S/C24H34N8O7S2/c1-13(33)29-16-12-40-41-18-8-4-3-6-14(18)31-21(37)15(10-20(35)36)30-19(34)11-28-22(38)17(32(2)23(16)39)7-5-9-27-24(25)26/h3-4,6,8,15-17H,5,7,9-12H2,1-2H3,(H,28,38)(H,29,33)(H,30,34)(H,31,37)(H,35,36)(H4,25,26,27)/t15-,16-,17-/m1/s1
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26n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040735
PNG
(CHEMBL2371469 | [(7S,13S,16R)-4-Carbamoyl-13-(3-gu...)
Show SMILES CCCCC(=O)N[C@H]1CSSC(C)(C)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O)C(N)=O
Show InChI InChI=1S/C26H45N9O8S2/c1-5-6-9-17(36)33-15-13-44-45-26(2,3)20(21(27)40)34-22(41)14(11-19(38)39)32-18(37)12-31-23(42)16(35(4)24(15)43)8-7-10-30-25(28)29/h14-16,20H,5-13H2,1-4H3,(H2,27,40)(H,31,42)(H,32,37)(H,33,36)(H,34,41)(H,38,39)(H4,28,29,30)/t14-,15-,16-,20-/m0/s1
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26n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040756
PNG
(CHEMBL350724 | [(7R,13R)-13-(3-Guanidino-propyl)-6...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)c2ccccc2SSc2ccccc2NC(=O)[C@@H](CC(O)=O)NC(=O)CNC1=O
Show InChI InChI=1S/C25H29N7O6S2/c26-25(27)28-11-5-8-16-23(37)29-13-20(33)30-17(12-21(34)35)24(38)31-15-7-2-4-10-19(15)40-39-18-9-3-1-6-14(18)22(36)32-16/h1-4,6-7,9-10,16-17H,5,8,11-13H2,(H,29,37)(H,30,33)(H,31,38)(H,32,36)(H,34,35)(H4,26,27,28)/t16-,17-/m1/s1
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27n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445875
PNG
(CHEMBL3105671)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(c(s2)C(=O)c2cccc(F)c2)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C27H21ClFNO4S2/c1-2-36(33,34)22-11-9-17(10-12-22)13-24(31)30-25-16-23(18-5-3-7-20(28)14-18)27(35-25)26(32)19-6-4-8-21(29)15-19/h3-12,14-16H,2,13H2,1H3,(H,30,31)
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32n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040767
PNG
(CHEMBL2371468 | [(7S,13S,16R)-4-Carbamoyl-13-(3-gu...)
Show SMILES CN1[C@@H](CCCN=C(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@H](NCC(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C29H43N9O8S2/c1-29(2)23(24(30)43)37-25(44)17(12-22(41)42)36-21(40)14-35-26(45)19(10-7-11-33-28(31)32)38(3)27(46)18(15-47-48-29)34-13-20(39)16-8-5-4-6-9-16/h4-6,8-9,17-19,23,34H,7,10-15H2,1-3H3,(H2,30,43)(H,35,45)(H,36,40)(H,37,44)(H,41,42)(H4,31,32,33)/t17-,18-,19-,23-/m0/s1
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35n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041618
PNG
((1R,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C24H20O5/c1-27-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)22(23(21)24(25)26)15-8-11-19-20(12-15)29-13-28-19/h2-12,21-23H,13H2,1H3,(H,25,26)/t21-,22+,23+/m0/s1
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43n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040765
PNG
(CHEMBL168140 | [(3S,4R,7S,13S,16R)-16-Acetylamino-...)
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(N)=O
Show InChI InChI=1S/C27H39N9O8S2/c1-14(37)33-17-13-45-46-22(15-7-4-3-5-8-15)21(23(28)41)35-24(42)16(11-20(39)40)34-19(38)12-32-25(43)18(36(2)26(17)44)9-6-10-31-27(29)30/h3-5,7-8,16-18,21-22H,6,9-13H2,1-2H3,(H2,28,41)(H,32,43)(H,33,37)(H,34,38)(H,35,42)(H,39,40)(H4,29,30,31)/t16-,17-,18-,21-,22-/m0/s1
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45n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040762
PNG
(CHEMBL2371456 | [(7S,13S,16R)-16-Acetylamino-4-car...)
Show SMILES CN1[C@@H](CCCN=C(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@H](NC(C)=O)C1=O
Show InChI InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-19(38)12(8-16(35)36)30-15(34)9-28-20(39)14(32(4)21(13)40)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,39)(H,29,33)(H,30,34)(H,31,38)(H,35,36)(H4,25,26,27)/t12-,13-,14-,17-/m0/s1
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58n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040746
PNG
(CHEMBL262519 | [(4S,7R,13R,16S)-16-Acetylamino-4-c...)
Show SMILES CCN1[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@@H](NC(C)=O)C1=O
Show InChI InChI=1S/C24H41N9O8S2/c1-5-33-15(7-6-8-28-23(26)27)21(40)29-10-16(35)31-13(9-17(36)37)20(39)32-18(19(25)38)24(3,4)43-42-11-14(22(33)41)30-12(2)34/h13-15,18H,5-11H2,1-4H3,(H2,25,38)(H,29,40)(H,30,34)(H,31,35)(H,32,39)(H,36,37)(H4,26,27,28)/t13-,14-,15-,18+/m1/s1
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65n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040740
PNG
(CHEMBL349143 | [(4S,7R,13R,19S)-19-Acetylamino-4-c...)
Show SMILES CN1CC(=O)N[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@@H](NC(C)=O)C1=O
Show InChI InChI=1S/C25H42N10O9S2/c1-12(36)31-15-11-45-46-25(2,3)19(20(26)41)34-22(43)14(8-18(39)40)33-16(37)9-30-21(42)13(6-5-7-29-24(27)28)32-17(38)10-35(4)23(15)44/h13-15,19H,5-11H2,1-4H3,(H2,26,41)(H,30,42)(H,31,36)(H,32,38)(H,33,37)(H,34,43)(H,39,40)(H4,27,28,29)/t13-,14-,15-,19+/m1/s1
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77n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040774
PNG
(CHEMBL349056 | [(4S,7R,13S,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@@H](NC(C)=O)C1=O
Show InChI InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-19(38)12(8-16(35)36)30-15(34)9-28-20(39)14(32(4)21(13)40)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,39)(H,29,33)(H,30,34)(H,31,38)(H,35,36)(H4,25,26,27)/t12-,13-,14+,17+/m1/s1
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82n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040762
PNG
(CHEMBL2371456 | [(7S,13S,16R)-16-Acetylamino-4-car...)
Show SMILES CN1[C@@H](CCCN=C(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@H](NC(C)=O)C1=O
Show InChI InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-19(38)12(8-16(35)36)30-15(34)9-28-20(39)14(32(4)21(13)40)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,39)(H,29,33)(H,30,34)(H,31,38)(H,35,36)(H4,25,26,27)/t12-,13-,14-,17-/m0/s1
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102n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040764
PNG
(CHEMBL351083 | [(4S,7R,13R,16R)-16-(Acetyl-methyl-...)
Show SMILES CN([C@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(N)=O)C(C)=O
Show InChI InChI=1S/C23H39N9O8S2/c1-11(33)32(4)14-10-41-42-23(2,3)17(18(24)37)31-20(39)13(8-16(35)36)29-15(34)9-28-19(38)12(30-21(14)40)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,38)(H,29,34)(H,30,40)(H,31,39)(H,35,36)(H4,25,26,27)/t12-,13-,14+,17+/m1/s1
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110n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040763
PNG
(CHEMBL349052 | [(3R,4R,7S,13S,16R)-16-Acetylamino-...)
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(N)=O
Show InChI InChI=1S/C27H39N9O8S2/c1-14(37)33-17-13-45-46-22(15-7-4-3-5-8-15)21(23(28)41)35-24(42)16(11-20(39)40)34-19(38)12-32-25(43)18(36(2)26(17)44)9-6-10-31-27(29)30/h3-5,7-8,16-18,21-22H,6,9-13H2,1-2H3,(H2,28,41)(H,32,43)(H,33,37)(H,34,38)(H,35,42)(H,39,40)(H4,29,30,31)/t16-,17-,18-,21-,22+/m0/s1
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125n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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134n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040773
PNG
(CHEMBL163965 | [(4S,7R,13R,19S)-19-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@@H](NC(C)=O)C(=O)NCC1=O
Show InChI InChI=1S/C25H42N10O9S2/c1-12(36)32-14-11-45-46-25(2,3)19(20(26)41)34-22(43)13(8-18(39)40)33-16(37)9-30-23(44)15(6-5-7-29-24(27)28)35(4)17(38)10-31-21(14)42/h13-15,19H,5-11H2,1-4H3,(H2,26,41)(H,30,44)(H,31,42)(H,32,36)(H,33,37)(H,34,43)(H,39,40)(H4,27,28,29)/t13-,14-,15-,19+/m1/s1
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135n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040775
PNG
(CHEMBL164670 | [(12S,18S)-18-(3-Guanidino-propyl)-...)
Show SMILES CN1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)Nc2ccccc2SSc2ccccc2C1=O
Show InChI InChI=1S/C28H34N8O7S2/c1-36-15-23(38)33-18(9-6-12-31-28(29)30)25(41)32-14-22(37)34-19(13-24(39)40)26(42)35-17-8-3-5-11-21(17)45-44-20-10-4-2-7-16(20)27(36)43/h2-5,7-8,10-11,18-19H,6,9,12-15H2,1H3,(H,32,41)(H,33,38)(H,34,37)(H,35,42)(H,39,40)(H4,29,30,31)/t18-,19-/m0/s1
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143n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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150n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040757
PNG
(CHEMBL354319 | [(4S,7R,13R,16S)-16-Acetylamino-4-c...)
Show SMILES CC(=O)N[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CSSC1(C)C)C(N)=O
Show InChI InChI=1S/C22H37N9O8S2/c1-10(32)28-16-20(39)30-11(5-4-6-26-21(24)25)18(37)27-8-14(33)29-12(7-15(34)35)19(38)31-13(17(23)36)9-40-41-22(16,2)3/h11-13,16H,4-9H2,1-3H3,(H2,23,36)(H,27,37)(H,28,32)(H,29,33)(H,30,39)(H,31,38)(H,34,35)(H4,24,25,26)/t11-,12-,13-,16+/m1/s1
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188n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040758
PNG
(CHEMBL350185 | [(8S,11R,17R)-8-Acetylamino-11-(3-g...)
Show SMILES CC(=O)N[C@@H]1CSSc2ccccc2NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C23H32N8O7S2/c1-12(32)28-16-11-39-40-17-7-3-2-5-13(17)30-21(37)15(9-19(34)35)29-18(33)10-27-20(36)14(31-22(16)38)6-4-8-26-23(24)25/h2-3,5,7,14-16H,4,6,8-11H2,1H3,(H,27,36)(H,28,32)(H,29,33)(H,30,37)(H,31,38)(H,34,35)(H4,24,25,26)/t14-,15-,16-/m1/s1
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280n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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398n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041621
PNG
((1R,2R,3S)-1,3-Bis-(4-methoxy-phenyl)-indan-2-carb...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccccc12)c1ccc(OC)cc1)C(O)=O
Show InChI InChI=1S/C24H22O4/c1-27-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(23(21)24(25)26)16-9-13-18(28-2)14-10-16/h3-14,21-23H,1-2H3,(H,25,26)/t21-,22+,23+
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422n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040776
PNG
(CHEMBL167575 | [(4S,7R,13R,19S)-19-Acetylamino-17-...)
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@@H](NC(C)=O)C(=O)N(Cc2ccccc2)CC1=O
Show InChI InChI=1S/C32H48N10O9S2/c1-18(43)38-21-17-52-53-32(2,3)26(27(33)48)40-28(49)20(13-25(46)47)39-23(44)14-37-29(50)22(11-8-12-36-31(34)35)41(4)24(45)16-42(30(21)51)15-19-9-6-5-7-10-19/h5-7,9-10,20-22,26H,8,11-17H2,1-4H3,(H2,33,48)(H,37,50)(H,38,43)(H,39,44)(H,40,49)(H,46,47)(H4,34,35,36)/t20-,21-,22-,26+/m1/s1
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430n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041622
PNG
((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-5-hydroxy-3-(4-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(O)cc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21-,22+,23+/m1/s1
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483n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM85335
PNG
(SB 234551 | SB-234551)
Show SMILES CCCCn1ncc(\C=C(/Cc2cc3OCOc3cc2OC)C(O)=O)c1-c1ccc(OC)cc1OCc1ccccc1C(O)=O
Show InChI InChI=1S/C34H34N2O9/c1-4-5-12-36-32(27-11-10-25(41-2)16-29(27)43-19-21-8-6-7-9-26(21)34(39)40)24(18-35-36)14-23(33(37)38)13-22-15-30-31(45-20-44-30)17-28(22)42-3/h6-11,14-18H,4-5,12-13,19-20H2,1-3H3,(H,37,38)(H,39,40)/b23-14+
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500n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by PDSP Ki Database




J Pharmacol Exp Ther 286: 650-6 (1998)


Article DOI: 10.1111/cbdd.12579
BindingDB Entry DOI: 10.7270/Q2V40SSK
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040754
PNG
(CHEMBL164818 | [(4S,7R,13R,19S)-19-Acetylamino-4-c...)
Show SMILES CC(=O)N[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](CCCNC(N)=N)NC(=O)CNC1=O)C(N)=O
Show InChI InChI=1S/C24H40N10O9S2/c1-11(35)31-14-10-44-45-24(2,3)18(19(25)40)34-22(43)13(7-17(38)39)33-16(37)9-29-20(41)12(5-4-6-28-23(26)27)32-15(36)8-30-21(14)42/h12-14,18H,4-10H2,1-3H3,(H2,25,40)(H,29,41)(H,30,42)(H,31,35)(H,32,36)(H,33,37)(H,34,43)(H,38,39)(H4,26,27,28)/t12-,13-,14-,18+/m1/s1
PDB

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610n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50040759
PNG
(CHEMBL164514 | [(4S,7R,13S,16S)-16-Acetylamino-4-c...)
Show SMILES CC(=O)N[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O
Show InChI InChI=1S/C22H37N9O8S2/c1-10(32)28-13-9-40-41-22(2,3)16(17(23)36)31-19(38)12(7-15(34)35)29-14(33)8-27-18(37)11(30-20(13)39)5-4-6-26-21(24)25/h11-13,16H,4-9H2,1-3H3,(H2,23,36)(H,27,37)(H,28,32)(H,29,33)(H,30,39)(H,31,38)(H,34,35)(H4,24,25,26)/t11-,12+,13+,16-/m0/s1
PDB

KEGG

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
720n/an/an/an/an/an/an/an/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)


Article DOI: 10.1021/jm00032a009
BindingDB Entry DOI: 10.7270/Q2445KJB
More data for this
Ligand-Target Pair
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