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Compile Data Set for Download or QSAR

Found 471 hits with Last Name = 'gadek' and Initial = 'tr'   
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006294
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-5,8,11,14,...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)C(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O)c1ccccc1
Show InChI InChI=1S/C25H34N8O9S/c26-25(27)28-8-4-7-14-21(38)29-10-18(35)32-15(9-19(36)37)22(39)33-16(24(41)42)12-43-20(13-5-2-1-3-6-13)23(40)30-11-17(34)31-14/h1-3,5-6,14-16,20H,4,7-12H2,(H,29,38)(H,30,40)(H,31,34)(H,32,35)(H,33,39)(H,36,37)(H,41,42)(H4,26,27,28)/t14-,15-,16-,20?/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006340
PNG
(11-Carboxymethyl-17-(3-guanidino-propyl)-4,10,13,1...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C22H34N8O9S/c23-22(24)25-5-1-3-11-18(35)26-8-15(31)27-12(7-17(33)34)19(36)29-13(21(38)39)9-40-10-16(32)30-6-2-4-14(30)20(37)28-11/h11-14H,1-10H2,(H,26,35)(H,27,31)(H,28,37)(H,29,36)(H,33,34)(H,38,39)(H4,23,24,25)/t11-,12-,13-,14-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333919
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)o1 |r|
Show InChI InChI=1S/C27H22Cl2N2O8S/c1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/t20-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50368321
PNG
(CHEMBL1790447)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O)-[#6](-[#8])=O
Show InChI InChI=1S/C21H34N8O10S/c1-9(30)16-19(37)27-10(3-2-4-24-21(22)23)17(35)25-6-13(31)26-11(5-15(33)34)18(36)28-12(20(38)39)7-40-8-14(32)29-16/h9-12,16,30H,2-8H2,1H3,(H,25,35)(H,26,31)(H,27,37)(H,28,36)(H,29,32)(H,33,34)(H,38,39)(H4,22,23,24)/t9-,10+,11+,12+,16+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006328
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-18-naphtha...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)C(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O)c1cccc2ccccc12
Show InChI InChI=1S/C29H36N8O9S/c30-29(31)32-10-4-9-18-25(42)33-12-22(39)36-19(11-23(40)41)26(43)37-20(28(45)46)14-47-24(27(44)34-13-21(38)35-18)17-8-3-6-15-5-1-2-7-16(15)17/h1-3,5-8,18-20,24H,4,9-14H2,(H,33,42)(H,34,44)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,45,46)(H4,30,31,32)/t18-,19-,20-,24?/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006315
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-1,5,8,11,1...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)CS(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C19H30N8O10S/c20-19(21)22-3-1-2-9-16(33)24-6-13(29)26-10(4-15(31)32)17(34)27-11(18(35)36)7-38(37)8-14(30)23-5-12(28)25-9/h9-11H,1-8H2,(H,23,30)(H,24,33)(H,25,28)(H,26,29)(H,27,34)(H,31,32)(H,35,36)(H4,20,21,22)/t9-,10-,11-,38?/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006351
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-(4-hydr...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C26H36N8O10S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-45-12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29)/t15-,16-,17-,18-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006324
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-(4-hydr...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C26H36N8O11S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-46(45)12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29)/t15-,16-,17-,18-,46?/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006302
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-methyl-...)
Show SMILES C[C@@H]1NC(=O)CS(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C20H32N8O10S/c1-9-16(33)27-10(3-2-4-23-20(21)22)17(34)24-6-13(29)26-11(5-15(31)32)18(35)28-12(19(36)37)7-39(38)8-14(30)25-9/h9-12H,2-8H2,1H3,(H,24,34)(H,25,30)(H,26,29)(H,27,33)(H,28,35)(H,31,32)(H,36,37)(H4,21,22,23)/t9-,10-,11-,12-,39?/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50368318
PNG
(CHEMBL1790445)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@@H]-1-[#7]-c2cccc(-[#6]-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O)-[#6](-[#8])=O)c2
Show InChI InChI=1S/C27H40N8O9S/c1-14(36)22-25(42)34-17(6-3-8-30-27(28)29)23(40)31-12-20(37)33-18(11-21(38)39)24(41)35-19(26(43)44)13-45-9-7-15-4-2-5-16(10-15)32-22/h2,4-5,10,14,17-19,22,32,36H,3,6-9,11-13H2,1H3,(H,31,40)(H,33,37)(H,34,42)(H,35,41)(H,38,39)(H,43,44)(H4,28,29,30)/t14-,17+,18+,19+,22+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50368320
PNG
(CHEMBL1790443)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@@H]-1-[#7]-[#6](=O)-[#6]S(=O)[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O)-[#6](-[#8])=O
Show InChI InChI=1S/C21H34N8O11S/c1-9(30)16-19(37)27-10(3-2-4-24-21(22)23)17(35)25-6-13(31)26-11(5-15(33)34)18(36)28-12(20(38)39)7-41(40)8-14(32)29-16/h9-12,16,30H,2-8H2,1H3,(H,25,35)(H,26,31)(H,27,37)(H,28,36)(H,29,32)(H,33,34)(H,38,39)(H4,22,23,24)/t9-,10+,11+,12+,16+,41?/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101763
PNG
((S)-2-(3-Chloro-propane-1-sulfonylamino)-3-({5-[2-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCCCl |t:17|
Show InChI InChI=1S/C18H26ClN5O6S2/c19-7-1-10-32(29,30)24-13(17(27)28)11-22-16(26)14-5-3-12(31-14)4-6-15(25)23-18-20-8-2-9-21-18/h3,5,13,24H,1-2,4,6-11H2,(H,22,26)(H,27,28)(H2,20,21,23,25)/t13-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101753
PNG
((S)-2-(4-Isopropyl-benzenesulfonylamino)-3-({5-[2-...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-15(2)16-4-8-18(9-5-16)37(34,35)29-19(23(32)33)14-27-22(31)20-10-6-17(36-20)7-11-21(30)28-24-25-12-3-13-26-24/h4-6,8-10,15,19,29H,3,7,11-14H2,1-2H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t19-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006314
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-isoprop...)
Show SMILES CC(C)[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C22H36N8O9S/c1-10(2)17-20(37)28-11(4-3-5-25-22(23)24)18(35)26-7-14(31)27-12(6-16(33)34)19(36)29-13(21(38)39)8-40-9-15(32)30-17/h10-13,17H,3-9H2,1-2H3,(H,26,35)(H,27,31)(H,28,37)(H,29,36)(H,30,32)(H,33,34)(H,38,39)(H4,23,24,25)/t11-,12-,13-,17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101761
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:28|
Show InChI InChI=1S/C24H31N5O6S2/c1-14-11-15(2)21(16(3)12-14)37(34,35)29-18(23(32)33)13-27-22(31)19-7-5-17(36-19)6-8-20(30)28-24-25-9-4-10-26-24/h5,7,11-12,18,29H,4,6,8-10,13H2,1-3H3,(H,27,31)(H,32,33)(H2,25,26,28,30)/t18-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386338
PNG
(CHEMBL2048036)
Show SMILES CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C30H26Cl2N2O7S/c1-2-42(39,40)21-5-3-4-17(12-21)13-24(30(37)38)33-28(35)26-23(31)14-20-16-34(10-8-22(20)27(26)32)29(36)19-7-6-18-9-11-41-25(18)15-19/h3-7,9,11-12,14-15,24H,2,8,10,13,16H2,1H3,(H,33,35)(H,37,38)/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101755
PNG
((S)-2-(Adamantan-1-ylmethoxycarbonylamino)-3-{[5-(...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NC(=O)OCC12CC3CC(CC(C3)C1)C2 |t:17,TLB:32:33:37:31.30.36,THB:34:35:30:33.38.32,34:33:30:35.37.36,32:31:37:33.38.34|
Show InChI InChI=1S/C27H37N5O6S/c33-22(32-25-28-6-1-7-29-25)5-3-19-2-4-21(39-19)23(34)30-14-20(24(35)36)31-26(37)38-15-27-11-16-8-17(12-27)10-18(9-16)13-27/h2,4,16-18,20H,1,3,5-15H2,(H,30,34)(H,31,37)(H,35,36)(H2,28,29,32,33)/t16?,17?,18?,20-,27?/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101773
PNG
((S)-2-(Naphthalene-1-sulfonylamino)-3-({5-[2-(1,4,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2ccccc12 |t:17|
Show InChI InChI=1S/C25H27N5O6S2/c31-22(29-25-26-13-4-14-27-25)12-10-17-9-11-20(37-17)23(32)28-15-19(24(33)34)30-38(35,36)21-8-3-6-16-5-1-2-7-18(16)21/h1-3,5-9,11,19,30H,4,10,12-15H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101768
PNG
((S)-3-({5-[2-(1,4,5,6-Tetrahydro-pyrimidin-2-ylcar...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F |t:17|
Show InChI InChI=1S/C22H24F3N5O6S2/c23-22(24,25)13-2-6-15(7-3-13)38(35,36)30-16(20(33)34)12-28-19(32)17-8-4-14(37-17)5-9-18(31)29-21-26-10-1-11-27-21/h2-4,6-8,16,30H,1,5,9-12H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t16-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101766
PNG
((S)-2-Ethenesulfonylamino-3-({5-[2-(1,4,5,6-tetrah...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)C=C |t:17|
Show InChI InChI=1S/C17H23N5O6S2/c1-2-30(27,28)22-12(16(25)26)10-20-15(24)13-6-4-11(29-13)5-7-14(23)21-17-18-8-3-9-19-17/h2,4,6,12,22H,1,3,5,7-10H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t12-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101759
PNG
((S)-2-(4-Chloro-benzenesulfonylamino)-3-({5-[2-(1,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 |t:17|
Show InChI InChI=1S/C21H24ClN5O6S2/c22-13-2-6-15(7-3-13)35(32,33)27-16(20(30)31)12-25-19(29)17-8-4-14(34-17)5-9-18(28)26-21-23-10-1-11-24-21/h2-4,6-8,16,27H,1,5,9-12H2,(H,25,29)(H,30,31)(H2,23,24,26,28)/t16-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006300
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-(4-hydr...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS(=O)(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C26H36N8O12S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-47(45,46)12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29)/t15-,16-,17-,18-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006287
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-methyl-...)
Show SMILES C[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C20H32N8O9S/c1-9-16(33)27-10(3-2-4-23-20(21)22)17(34)24-6-13(29)26-11(5-15(31)32)18(35)28-12(19(36)37)7-38-8-14(30)25-9/h9-12H,2-8H2,1H3,(H,24,34)(H,25,30)(H,26,29)(H,27,33)(H,28,35)(H,31,32)(H,36,37)(H4,21,22,23)/t9-,10-,11-,12-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006349
PNG
(CHEMBL64787 | [3-Carbamoyl-12-(3-guanidino-propyl)...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O
Show InChI InChI=1S/C26H37N9O9S/c27-22(41)18-11-45-12-20(38)33-16(8-13-3-5-14(36)6-4-13)24(43)34-15(2-1-7-30-26(28)29)23(42)31-10-19(37)32-17(9-21(39)40)25(44)35-18/h3-6,15-18,36H,1-2,7-12H2,(H2,27,41)(H,31,42)(H,32,37)(H,33,38)(H,34,43)(H,35,44)(H,39,40)(H4,28,29,30)/t15-,16-,17-,18-/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006296
PNG
(15-(4-Amino-butyl)-6-carboxymethyl-12-(3-guanidino...)
Show SMILES NCCCC[C@@H]1NC(=O)CS(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C23H39N9O10S/c24-6-2-1-4-13-20(38)31-12(5-3-7-27-23(25)26)19(37)28-9-16(33)30-14(8-18(35)36)21(39)32-15(22(40)41)10-43(42)11-17(34)29-13/h12-15H,1-11,24H2,(H,28,37)(H,29,34)(H,30,33)(H,31,38)(H,32,39)(H,35,36)(H,40,41)(H4,25,26,27)/t12-,13-,14-,15-,43?/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006289
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-5,8,11,14,...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)C(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H33F3N8O9S/c27-26(28,29)13-5-2-1-4-12(13)20-23(44)34-10-17(38)35-14(6-3-7-32-25(30)31)21(42)33-9-18(39)36-15(8-19(40)41)22(43)37-16(11-47-20)24(45)46/h1-2,4-5,14-16,20H,3,6-11H2,(H,33,42)(H,34,44)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,45,46)(H4,30,31,32)/t14-,15-,16-,20?/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006297
PNG
(15-Carbamoylmethyl-6-carboxymethyl-12-(3-guanidino...)
Show SMILES NC(=O)C[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C21H33N9O10S/c22-13(31)4-10-18(37)29-9(2-1-3-25-21(23)24)17(36)26-6-14(32)27-11(5-16(34)35)19(38)30-12(20(39)40)7-41-8-15(33)28-10/h9-12H,1-8H2,(H2,22,31)(H,26,36)(H,27,32)(H,28,33)(H,29,37)(H,30,38)(H,34,35)(H,39,40)(H4,23,24,25)/t9-,10-,11-,12-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006274
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-18-naphtha...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)C(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H36N8O9S/c30-29(31)32-9-3-6-18-25(42)33-12-22(39)36-19(11-23(40)41)26(43)37-20(28(45)46)14-47-24(27(44)34-13-21(38)35-18)17-8-7-15-4-1-2-5-16(15)10-17/h1-2,4-5,7-8,10,18-20,24H,3,6,9,11-14H2,(H,33,42)(H,34,44)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,45,46)(H4,30,31,32)/t18-,19-,20-,24?/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006327
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-isoprop...)
Show SMILES CC(C)[C@@H]1NC(=O)CS(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C22H36N8O10S/c1-10(2)17-20(37)28-11(4-3-5-25-22(23)24)18(35)26-7-14(31)27-12(6-16(33)34)19(36)29-13(21(38)39)8-41(40)9-15(32)30-17/h10-13,17H,3-9H2,1-2H3,(H,26,35)(H,27,31)(H,28,37)(H,29,36)(H,30,32)(H,33,34)(H,38,39)(H4,23,24,25)/t11-,12-,13-,17-,41?/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50386331
PNG
(CHEMBL2048028)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
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n/an/a 2.98n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ICAM-1 adhesion into human Jurkat cells after 1 hr


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006344
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-isobuty...)
Show SMILES CC(C)C[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C23H38N8O9S/c1-11(2)6-13-20(37)30-12(4-3-5-26-23(24)25)19(36)27-8-16(32)28-14(7-18(34)35)21(38)31-15(22(39)40)9-41-10-17(33)29-13/h11-15H,3-10H2,1-2H3,(H,27,36)(H,28,32)(H,29,33)(H,30,37)(H,31,38)(H,34,35)(H,39,40)(H4,24,25,26)/t12-,13-,14-,15-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101779
PNG
((S)-2-(Quinoline-8-sulfonylamino)-3-({5-[2-(1,4,5,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1cccc2cccnc12 |t:17|
Show InChI InChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101769
PNG
((S)-2-(4-tert-Butyl-benzenesulfonylamino)-3-({5-[2...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:29|
Show InChI InChI=1S/C25H33N5O6S2/c1-25(2,3)16-5-9-18(10-6-16)38(35,36)30-19(23(33)34)15-28-22(32)20-11-7-17(37-20)8-12-21(31)29-24-26-13-4-14-27-24/h5-7,9-11,19,30H,4,8,12-15H2,1-3H3,(H,28,32)(H,33,34)(H2,26,27,29,31)/t19-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of human 293 cell attachment to immobilized vitronectin receptor(Vn/293) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101770
PNG
((S)-2-(Biphenyl-4-sulfonylamino)-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)c1ccc(cc1)-c1ccccc1 |t:17|
Show InChI InChI=1S/C27H29N5O6S2/c33-24(31-27-28-15-4-16-29-27)14-10-20-9-13-23(39-20)25(34)30-17-22(26(35)36)32-40(37,38)21-11-7-19(8-12-21)18-5-2-1-3-6-18/h1-3,5-9,11-13,22,32H,4,10,14-17H2,(H,30,34)(H,35,36)(H2,28,29,31,33)/t22-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006283
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-(1H-imi...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C23H34N10O9S/c24-23(25)27-3-1-2-12-19(38)28-7-16(34)30-14(5-18(36)37)21(40)33-15(22(41)42)8-43-9-17(35)31-13(20(39)32-12)4-11-6-26-10-29-11/h6,10,12-15H,1-5,7-9H2,(H,26,29)(H,28,38)(H,30,34)(H,31,35)(H,32,39)(H,33,40)(H,36,37)(H,41,42)(H4,24,25,27)/t12-,13-,14-,15-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386328
PNG
(CHEMBL2048025)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)c1 |r|
Show InChI InChI=1S/C27H23Cl3N2O6S/c1-39(37,38)19-4-2-3-15(11-19)12-22(27(35)36)31-25(33)23-21(29)13-17-14-32(10-9-20(17)24(23)30)26(34)16-5-7-18(28)8-6-16/h2-8,11,13,22H,9-10,12,14H2,1H3,(H,31,33)(H,35,36)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006334
PNG
(18-Biphenyl-4-yl-6-carboxymethyl-12-(3-guanidino-p...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)C(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C31H38N8O9S/c32-31(33)34-12-4-7-20-27(44)35-14-24(41)38-21(13-25(42)43)28(45)39-22(30(47)48)16-49-26(29(46)36-15-23(40)37-20)19-10-8-18(9-11-19)17-5-2-1-3-6-17/h1-3,5-6,8-11,20-22,26H,4,7,12-16H2,(H,35,44)(H,36,46)(H,37,40)(H,38,41)(H,39,45)(H,42,43)(H,47,48)(H4,32,33,34)/t20-,21-,22-,26?/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006270
PNG
(6-Carboxymethyl-15-(2,2-dimethyl-propyl)-12-(3-gua...)
Show SMILES CC(C)(C)C[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C24H40N8O9S/c1-24(2,3)8-14-21(39)31-12(5-4-6-27-23(25)26)19(37)28-9-16(33)29-13(7-18(35)36)20(38)32-15(22(40)41)10-42-11-17(34)30-14/h12-15H,4-11H2,1-3H3,(H,28,37)(H,29,33)(H,30,34)(H,31,39)(H,32,38)(H,35,36)(H,40,41)(H4,25,26,27)/t12-,13-,14-,15-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006346
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-isobuty...)
Show SMILES CC(C)C[C@@H]1NC(=O)CS(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C23H38N8O10S/c1-11(2)6-13-20(37)30-12(4-3-5-26-23(24)25)19(36)27-8-16(32)28-14(7-18(34)35)21(38)31-15(22(39)40)9-42(41)10-17(33)29-13/h11-15H,3-10H2,1-2H3,(H,27,36)(H,28,32)(H,29,33)(H,30,37)(H,31,38)(H,34,35)(H,39,40)(H4,24,25,26)/t12-,13-,14-,15-,42?/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006303
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-5,8,11,14,...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)C(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C26H33F3N8O9S/c27-26(28,29)13-5-3-12(4-6-13)20-23(44)34-10-17(38)35-14(2-1-7-32-25(30)31)21(42)33-9-18(39)36-15(8-19(40)41)22(43)37-16(11-47-20)24(45)46/h3-6,14-16,20H,1-2,7-11H2,(H,33,42)(H,34,44)(H,35,38)(H,36,39)(H,37,43)(H,40,41)(H,45,46)(H4,30,31,32)/t14-,15-,16-,20?/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006345
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-hydroxy...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C20H32N8O10S/c21-20(22)23-3-1-2-9-16(34)24-5-13(30)25-10(4-15(32)33)17(35)28-12(19(37)38)7-39-8-14(31)26-11(6-29)18(36)27-9/h9-12,29H,1-8H2,(H,24,34)(H,25,30)(H,26,31)(H,27,36)(H,28,35)(H,32,33)(H,37,38)(H4,21,22,23)/t9-,10-,11-,12-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101771
PNG
((S)-2-(Propane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-...)
Show SMILES CCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:21|
Show InChI InChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24)/t13-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006275
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-(1H-ind...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C28H37N9O9S/c29-28(30)31-7-3-6-17-24(42)33-11-21(38)34-19(9-23(40)41)26(44)37-20(27(45)46)12-47-13-22(39)35-18(25(43)36-17)8-14-10-32-16-5-2-1-4-15(14)16/h1-2,4-5,10,17-20,32H,3,6-9,11-13H2,(H,33,42)(H,34,38)(H,35,39)(H,36,43)(H,37,44)(H,40,41)(H,45,46)(H4,29,30,31)/t17-,18-,19-,20-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006298
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-(2-meth...)
Show SMILES CSCC[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C22H36N8O9S2/c1-40-6-4-12-19(36)29-11(3-2-5-25-22(23)24)18(35)26-8-15(31)28-13(7-17(33)34)20(37)30-14(21(38)39)9-41-10-16(32)27-12/h11-14H,2-10H2,1H3,(H,26,35)(H,27,32)(H,28,31)(H,29,36)(H,30,37)(H,33,34)(H,38,39)(H4,23,24,25)/t11-,12-,13-,14-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of fibrinogen receptor


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101764
PNG
((S)-2-(Butane-1-sulfonylamino)-3-({5-[2-(1,4,5,6-t...)
Show SMILES CCCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(O)=O |t:22|
Show InChI InChI=1S/C19H29N5O6S2/c1-2-3-11-32(29,30)24-14(18(27)28)12-22-17(26)15-7-5-13(31-15)6-8-16(25)23-19-20-9-4-10-21-19/h5,7,14,24H,2-4,6,8-12H2,1H3,(H,22,26)(H,27,28)(H2,20,21,23,25)/t14-/m0/s1
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Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of fibrinogen (Fg) to alpha IIb beta3 integrin by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386325
PNG
(CHEMBL2048402)
Show SMILES NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C28H23Cl2N3O7S/c29-21-12-18-14-33(27(35)17-5-4-16-7-9-40-23(16)13-17)8-6-20(18)25(30)24(21)26(34)32-22(28(36)37)11-15-2-1-3-19(10-15)41(31,38)39/h1-5,7,9-10,12-13,22H,6,8,11,14H2,(H,32,34)(H,36,37)(H2,31,38,39)/t22-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50101772
PNG
((S)-2-Chloromethanesulfonylamino-3-({5-[2-(1,4,5,6...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)NS(=O)(=O)CCl |t:17|
Show InChI InChI=1S/C16H22ClN5O6S2/c17-9-30(27,28)22-11(15(25)26)8-20-14(24)12-4-2-10(29-12)3-5-13(23)21-16-18-6-1-7-19-16/h2,4,11,22H,1,3,5-9H2,(H,20,24)(H,25,26)(H2,18,19,21,23)/t11-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Concentration required to reduce binding of Kistrin to Vitronectin receptor (alpha V beta 3) by 50%


Bioorg Med Chem Lett 11: 2011-5 (2001)


BindingDB Entry DOI: 10.7270/Q2N87930
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006348
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-5,8,11,14,...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(O)=O
Show InChI InChI=1S/C19H30N8O9S/c20-19(21)22-3-1-2-9-16(33)24-6-13(29)26-10(4-15(31)32)17(34)27-11(18(35)36)7-37-8-14(30)23-5-12(28)25-9/h9-11H,1-8H2,(H,23,30)(H,24,33)(H,25,28)(H,26,29)(H,27,34)(H,31,32)(H,35,36)(H4,20,21,22)/t9-,10-,11-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006323
PNG
(CHEMBL302646 | [3-Carbamoyl-12-(3-guanidino-propyl...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(N)=O
Show InChI InChI=1S/C26H37N9O10S/c27-22(41)18-11-46(45)12-20(38)33-16(8-13-3-5-14(36)6-4-13)24(43)34-15(2-1-7-30-26(28)29)23(42)31-10-19(37)32-17(9-21(39)40)25(44)35-18/h3-6,15-18,36H,1-2,7-12H2,(H2,27,41)(H,31,42)(H,32,37)(H,33,38)(H,34,43)(H,35,44)(H,39,40)(H4,28,29,30)/t15-,16-,17-,18-,46?/m0/s1
PDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma


J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50006327
PNG
(6-Carboxymethyl-12-(3-guanidino-propyl)-15-isoprop...)
Show SMILES CC(C)[C@@H]1NC(=O)CS(=O)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
Show InChI InChI=1S/C22H36N8O10S/c1-10(2)17-20(37)28-11(4-3-5-25-22(23)24)18(35)26-7-14(31)27-12(6-16(33)34)19(36)29-13(21(38)39)8-41(40)9-15(32)30-17/h10-13,17H,3-9H2,1-2H3,(H,26,35)(H,27,31)(H,28,37)(H,29,36)(H,30,32)(H,33,34)(H,38,39)(H4,23,24,25)/t11-,12-,13-,17-,41?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL




J Med Chem 35: 2040-8 (1992)


BindingDB Entry DOI: 10.7270/Q2S1833Q
More data for this
Ligand-Target Pair
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