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Compile Data Set for Download or QSAR

Found 383 hits with Last Name = 'mousa' and Initial = 'sa'   
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-5/beta-1


(Homo sapiens (Human))		BDBM50138318
PNG
((5S,8S)-3-[(S)-2-Carboxy-2-(2,4,6-trimethyl-benzen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@@]2(C[C@@H](CNc3ccccn3)N(C2)C(=O)OCc2ccccc2)C1)C(O)=O |t:19|
Show InChI InChI=1S/C33H38N6O8S/c1-21-13-22(2)29(23(3)14-21)48(44,45)38-27(31(41)42)18-36-30(40)26-16-33(47-37-26)15-25(17-35-28-11-7-8-12-34-28)39(20-33)32(43)46-19-24-9-5-4-6-10-24/h4-14,25,27,38H,15-20H2,1-3H3,(H,34,35)(H,36,40)(H,41,42)/t25-,27-,33-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3...

Bioorg Med Chem Lett 14: 383-7 (2003)


BindingDB Entry DOI: 10.7270/Q2571BFX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058855
PNG
((S)-2-Butoxycarbonylamino-3-{2-[(R)-3-(4-carbamimi...)
Show SMILES CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O |c:16|
Show InChI InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbition of platelet aggregation in heparin treated human platelet rich plasma (PRP)

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058855
PNG
((S)-2-Butoxycarbonylamino-3-{2-[(R)-3-(4-carbamimi...)
Show SMILES CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O |c:16|
Show InChI InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]fibrinogen binding to purified platelet Fibrinogen Receptor

J Med Chem 40: 2064-84 (1997)


Article DOI: 10.1021/jm960799i
BindingDB Entry DOI: 10.7270/Q2DB82HC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50568278
PNG
(CHEMBL4864932)
Show SMILES NC(=N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCN2CCN(CCCOc3c(I)cc(Oc4c(I)cc(CC(O)=O)cc4I)cc3I)CC2)cc1
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to integrin alphavbeta3 receptor (unknown origin) in presence of fibrinogen incubated for 2 hrs by competitive binding assay

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116250
BindingDB Entry DOI: 10.7270/Q23200NR
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50138313
PNG
((5S,8S)-8-[(1H-Benzoimidazol-2-ylamino)-methyl]-3-...)
Show SMILES CCCCOC(=O)N1C[C@]2(C[C@H]1CNc1nc3ccccc3[nH]1)CC(=NO2)C(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(O)=O |c:27|
Show InChI InChI=1S/C32H41N7O8S/c1-5-6-11-46-31(43)39-18-32(14-22(39)16-34-30-35-23-9-7-8-10-24(23)36-30)15-25(37-47-32)28(40)33-17-26(29(41)42)38-48(44,45)27-20(3)12-19(2)13-21(27)4/h7-10,12-13,22,26,38H,5-6,11,14-18H2,1-4H3,(H,33,40)(H,41,42)(H2,34,35,36)/t22-,26-,32-/m0/s1
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n/an/a 0.390n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3...

Bioorg Med Chem Lett 14: 383-7 (2003)


BindingDB Entry DOI: 10.7270/Q2571BFX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50568279
PNG
(CHEMBL4869033)
Show SMILES COc1cc(CNC(N)=N)cc(OC)c1OCCOCCOCCOCCOCCOCCOCCn1nncc1COc1c(I)cc(Oc2c(I)cc(CC(O)=O)cc2I)cc1I
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to integrin alphavbeta3 receptor (unknown origin) in presence of fibrinogen incubated for 2 hrs by competitive binding assay

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116250
BindingDB Entry DOI: 10.7270/Q23200NR
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073814
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES COP(=O)(NC(CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O)OC |c:13|
Show InChI InChI=1S/C17H24N5O7P/c1-27-30(26,28-2)22-14(17(24)25)9-20-15(23)8-12-7-13(21-29-12)10-3-5-11(6-4-10)16(18)19/h3-6,12,14H,7-9H2,1-2H3,(H3,18,19)(H,20,23)(H,22,26)(H,24,25)
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n/an/a 0.550n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbition of platelet aggregation in heparin treated human platelet rich plasma (PRP)

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073819
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES CC(C)OP(=O)(NC(CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O)OC(C)C |c:15|
Show InChI InChI=1S/C21H32N5O7P/c1-12(2)32-34(30,33-13(3)4)26-18(21(28)29)11-24-19(27)10-16-9-17(25-31-16)14-5-7-15(8-6-14)20(22)23/h5-8,12-13,16,18H,9-11H2,1-4H3,(H3,22,23)(H,24,27)(H,26,30)(H,28,29)
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n/an/a 0.860n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in citrated human platelet rich plasma (PRP)

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50568280
PNG
(CHEMBL4868199)
Show SMILES NC(=N)NCc1cc(I)c(OCCOCCOCCOCCOCCOCCOCCn2nncc2COc2c(I)cc(Oc3c(I)cc(CC(O)=O)cc3I)cc2I)c(I)c1
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to integrin alphavbeta3 receptor (unknown origin) in presence of fibrinogen incubated for 2 hrs by competitive binding assay

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116250
BindingDB Entry DOI: 10.7270/Q23200NR
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 1.10n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of Fibrinogen Receptor integrin alphaIIb-beta3 in ELISA

J Med Chem 40: 50-60 (1997)


Article DOI: 10.1021/jm960626t
BindingDB Entry DOI: 10.7270/Q2HD7TRV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073820
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES CCCCOP(=O)(NC(CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O)OCCCC |c:16|
Show InChI InChI=1S/C23H36N5O7P/c1-3-5-11-33-36(32,34-12-6-4-2)28-20(23(30)31)15-26-21(29)14-18-13-19(27-35-18)16-7-9-17(10-8-16)22(24)25/h7-10,18,20H,3-6,11-15H2,1-2H3,(H3,24,25)(H,26,29)(H,28,32)(H,30,31)
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n/an/a 1.20n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Affinity for purified human platelet glycoprotein alpha IIb beta3 integrin receptor in ELISA

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50138321
PNG
((5S,8S)-8-[(1H-Benzoimidazol-2-ylamino)-methyl]-3-...)
Show SMILES COC(=O)N1C[C@]2(C[C@H]1CNc1nc3ccccc3[nH]1)CC(=NO2)C(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(O)=O |c:24|
Show InChI InChI=1S/C29H35N7O8S/c1-16-9-17(2)24(18(3)10-16)45(41,42)35-23(26(38)39)14-30-25(37)22-12-29(44-34-22)11-19(36(15-29)28(40)43-4)13-31-27-32-20-7-5-6-8-21(20)33-27/h5-10,19,23,35H,11-15H2,1-4H3,(H,30,37)(H,38,39)(H2,31,32,33)/t19-,23-,29-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Alpha-5 beta-1 antagonism using an ELISA assay

Bioorg Med Chem Lett 14: 383-7 (2003)


BindingDB Entry DOI: 10.7270/Q2571BFX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073818
PNG
(2-(Bis-allyloxy-phosphorylamino)-3-{2-[3-(4-carbam...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCC(NP(=O)(OCC=C)OCC=C)C(O)=O)C1 |t:10|
Show InChI InChI=1S/C21H28N5O7P/c1-3-9-31-34(30,32-10-4-2)26-18(21(28)29)13-24-19(27)12-16-11-17(25-33-16)14-5-7-15(8-6-14)20(22)23/h3-8,16,18H,1-2,9-13H2,(H3,22,23)(H,24,27)(H,26,30)(H,28,29)
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n/an/a 1.5n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073817
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES CCOP(=O)(NC(CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O)OCC |c:14|
Show InChI InChI=1S/C19H28N5O7P/c1-3-29-32(28,30-4-2)24-16(19(26)27)11-22-17(25)10-14-9-15(23-31-14)12-5-7-13(8-6-12)18(20)21/h5-8,14,16H,3-4,9-11H2,1-2H3,(H3,20,21)(H,22,25)(H,24,28)(H,26,27)
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n/an/a 1.70n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50086630
PNG
((1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isox...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)N2CCCCC2CC(O)=O)C1 |t:10|
Show InChI InChI=1S/C19H24N4O4/c20-19(21)13-6-4-12(5-7-13)16-10-15(27-22-16)11-17(24)23-8-2-1-3-14(23)9-18(25)26/h4-7,14-15H,1-3,8-11H2,(H3,20,21)(H,25,26)
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n/an/a 2n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of Platelet glycoprotein IIb/Platelet glycoprotein IIIa binding in unactivated human platelets

Bioorg Med Chem Lett 10: 449-52 (2000)


BindingDB Entry DOI: 10.7270/Q21Z43NV
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50086630
PNG
((1-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isox...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)N2CCCCC2CC(O)=O)C1 |t:10|
Show InChI InChI=1S/C19H24N4O4/c20-19(21)13-6-4-12(5-7-13)16-10-15(27-22-16)11-17(24)23-8-2-1-3-14(23)9-18(25)26/h4-7,14-15H,1-3,8-11H2,(H3,20,21)(H,25,26)
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n/an/a 2n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in human platelet rich plasma (hPRP)

Bioorg Med Chem Lett 10: 449-52 (2000)


BindingDB Entry DOI: 10.7270/Q21Z43NV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083811
PNG
(3-({1-[3-(1H-Imidazol-2-ylamino)-propyl]-1H-indazo...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)C(O)=O
Show InChI InChI=1S/C26H31N7O5S/c1-16-11-17(2)23(18(3)12-16)39(37,38)32-21(25(35)36)15-30-24(34)19-5-6-22-20(13-19)14-31-33(22)10-4-7-27-26-28-8-9-29-26/h5-6,8-9,11-14,21,32H,4,7,10,15H2,1-3H3,(H,30,34)(H,35,36)(H2,27,28,29)/t21-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50073815
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCC(NP(O)(O)=O)C(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H20N5O7P/c16-14(17)9-3-1-8(2-4-9)11-5-10(27-19-11)6-13(21)18-7-12(15(22)23)20-28(24,25)26/h1-4,10,12H,5-7H2,(H3,16,17)(H,18,21)(H,22,23)(H3,20,24,25,26)
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n/an/a 2.60n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets

Bioorg Med Chem Lett 9: 123-6 (1999)


BindingDB Entry DOI: 10.7270/Q2P55MND
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083839
PNG
(2-Benzyloxycarbonylamino-3-({1-[3-(4,5-dihydro-1H-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2n(CCCNC3=NCCN3)ncc2c1)NC(=O)OCc1ccccc1 |t:17|
Show InChI InChI=1S/C25H29N7O5/c33-22(29-15-20(23(34)35)31-25(36)37-16-17-5-2-1-3-6-17)18-7-8-21-19(13-18)14-30-32(21)12-4-9-26-24-27-10-11-28-24/h1-3,5-8,13-14,20H,4,9-12,15-16H2,(H,29,33)(H,31,36)(H,34,35)(H2,26,27,28)/t20-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbition of Vitronectin receptor (alpha V beta 3) binding

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285198
PNG
(CHEMBL67131 | [(5S,11S,14S)-21-Fluoro-11-(3-guanid...)
Show SMILES CC(C)[C@@H]1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2F
Show InChI InChI=1S/C26H37FN8O7/c1-13(2)21-25(42)35(3)17(8-5-9-30-26(28)29)24(41)32-12-18(36)33-16(10-19(37)38)23(40)31-11-14-6-4-7-15(20(14)27)22(39)34-21/h4,6-7,13,16-17,21H,5,8-12H2,1-3H3,(H,31,40)(H,32,41)(H,33,36)(H,34,39)(H,37,38)(H4,28,29,30)/t16-,17-,21-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in human platelet rich plasma (hPRP)

Bioorg Med Chem Lett 10: 449-52 (2000)


BindingDB Entry DOI: 10.7270/Q21Z43NV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083766
PNG
(2-(3,5-Dichloro-biphenyl-4-sulfonylamino)-3-({5-[4...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccccc1 |t:8|
Show InChI InChI=1S/C26H28Cl2N6O6S/c27-19-12-17(16-6-2-1-3-7-16)13-20(28)23(19)41(38,39)34-22(25(36)37)15-32-24(35)21-14-18(40-33-21)8-4-5-9-29-26-30-10-11-31-26/h1-3,6-7,10-13,18,22,34H,4-5,8-9,14-15H2,(H,32,35)(H,36,37)(H2,29,30,31)/t18?,22-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083823
PNG
(3-({1-[3-(1H-Imidazol-2-ylamino)-propyl]-1H-indazo...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)NS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H27N7O5S/c35-25(20-7-9-24-21(14-20)16-32-34(24)13-3-10-28-27-29-11-12-30-27)31-17-23(26(36)37)33-40(38,39)22-8-6-18-4-1-2-5-19(18)15-22/h1-2,4-9,11-12,14-16,23,33H,3,10,13,17H2,(H,31,35)(H,36,37)(H2,28,29,30)/t23-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083797
PNG
(2-(3,5-Dimethyl-biphenyl-4-sulfonylamino)-3-({1-[3...)
Show SMILES Cc1cc(cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C31H33N7O5S/c1-20-15-24(22-7-4-3-5-8-22)16-21(2)28(20)44(42,43)37-26(30(40)41)19-35-29(39)23-9-10-27-25(17-23)18-36-38(27)14-6-11-32-31-33-12-13-34-31/h3-5,7-10,12-13,15-18,26,37H,6,11,14,19H2,1-2H3,(H,35,39)(H,40,41)(H2,32,33,34)/t26-/m0/s1
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n/an/a 4.90n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285199
PNG
(CHEMBL65617 | DMP-757 | [(5S,11S,14S)-11-(3-Guanid...)
Show SMILES CC(C)[C@@H]1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)34(3)18(8-5-9-29-26(27)28)24(40)31-13-19(35)32-17(11-20(36)37)23(39)30-12-15-6-4-7-16(10-15)22(38)33-21/h4,6-7,10,14,17-18,21H,5,8-9,11-13H2,1-3H3,(H,30,39)(H,31,40)(H,32,35)(H,33,38)(H,36,37)(H4,27,28,29)/t17-,18-,21-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation using human platelet rich plasma (hPRP) assay (200microL, 2-3 x 10e 8 platelets/mL, n=1)

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083788
PNG
(2-(2-Chloro-6-methyl-benzenesulfonylamino)-3-({5-[...)
Show SMILES Cc1cccc(Cl)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(O)=O |t:18|
Show InChI InChI=1S/C21H27ClN6O6S/c1-13-5-4-7-15(22)18(13)35(32,33)28-17(20(30)31)12-26-19(29)16-11-14(34-27-16)6-2-3-8-23-21-24-9-10-25-21/h4-5,7,9-10,14,17,28H,2-3,6,8,11-12H2,1H3,(H,26,29)(H,30,31)(H2,23,24,25)/t14?,17-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083803
PNG
(2-Benzyloxycarbonylamino-3-({1-[3-(4,5-dihydro-1H-...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccc2n(CCCNC3=NCCN3)ncc12)NC(=O)OCc1ccccc1 |t:18|
Show InChI InChI=1S/C25H29N7O5/c33-22(29-15-20(23(34)35)31-25(36)37-16-17-6-2-1-3-7-17)18-8-4-9-21-19(18)14-30-32(21)13-5-10-26-24-27-11-12-28-24/h1-4,6-9,14,20H,5,10-13,15-16H2,(H,29,33)(H,31,36)(H,34,35)(H2,26,27,28)/t20-/m0/s1
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n/an/a 7.30n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbition of Vitronectin receptor (alpha V beta 3) binding

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083836
PNG
(2-(2,6-Dichloro-benzenesulfonylamino)-3-({1-[3-(1H...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)NS(=O)(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H23Cl2N7O5S/c24-16-3-1-4-17(25)20(16)38(36,37)31-18(22(34)35)13-29-21(33)14-5-6-19-15(11-14)12-30-32(19)10-2-7-26-23-27-8-9-28-23/h1,3-6,8-9,11-12,18,31H,2,7,10,13H2,(H,29,33)(H,34,35)(H2,26,27,28)/t18-/m0/s1
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n/an/a 8.5n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083789
PNG
(2-(3,5-Dimethyl-biphenyl-4-sulfonylamino)-3-({5-[4...)
Show SMILES Cc1cc(cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(O)=O)-c1ccccc1 |t:18|
Show InChI InChI=1S/C28H34N6O6S/c1-18-14-21(20-8-4-3-5-9-20)15-19(2)25(18)41(38,39)34-24(27(36)37)17-32-26(35)23-16-22(40-33-23)10-6-7-11-29-28-30-12-13-31-28/h3-5,8-9,12-15,22,24,34H,6-7,10-11,16-17H2,1-2H3,(H,32,35)(H,36,37)(H2,29,30,31)/t22?,24-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50540953
PNG
(CHEMBL4638793)
Show SMILES NC(=N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCn2cc(COc3c(I)cc(Oc4c(I)cc(CC(O)=O)cc4I)cc3I)nn2)cc1
Show InChI InChI=1S/C39H48I4N6O11/c40-32-19-28(21-36(50)51)20-33(41)38(32)60-31-22-34(42)37(35(43)23-31)59-26-29-25-49(48-47-29)5-6-52-7-8-53-9-10-54-11-12-55-13-14-56-15-16-57-17-18-58-30-3-1-27(2-4-30)24-46-39(44)45/h1-4,19-20,22-23,25H,5-18,21,24,26H2,(H,50,51)(H4,44,45,46)
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n/an/a 10n/an/an/an/an/an/a



Albany College of Pharmacy and Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity to purified integrin alphaVbeta3 receptor (unknown origin) incubated for 2 hrs

J Med Chem 63: 7653-7662 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00537
BindingDB Entry DOI: 10.7270/Q2736VGQ
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50568277
PNG
(CHEMBL4869261)
Show SMILES NC(=N)NCc1ccc(OCCOCCOCCOCCOCCOCCOCCn2nncc2COc2c(I)cc(Oc3c(I)cc(CC(O)=O)cc3I)cc2I)cc1
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to integrin alphavbeta3 receptor (unknown origin) in presence of fibrinogen incubated for 2 hrs by competitive binding assay

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116250
BindingDB Entry DOI: 10.7270/Q23200NR
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083837
PNG
(2-(4-Chloro-benzenesulfonylamino)-3-({1-[3-(1H-imi...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H24ClN7O5S/c24-17-3-5-18(6-4-17)37(35,36)30-19(22(33)34)14-28-21(32)15-2-7-20-16(12-15)13-29-31(20)11-1-8-25-23-26-9-10-27-23/h2-7,9-10,12-13,19,30H,1,8,11,14H2,(H,28,32)(H,33,34)(H2,25,26,27)/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#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 |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Texas A& M University

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 interaction with vitronectin

J Med Chem 39: 4520-6 (1996)


Article DOI: 10.1021/jm960276a
BindingDB Entry DOI: 10.7270/Q2X06885
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083807
PNG
(2-(3,4-Dichloro-benzenesulfonylamino)-3-({1-[3-(1H...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H23Cl2N7O5S/c24-17-4-3-16(11-18(17)25)38(36,37)31-19(22(34)35)13-29-21(33)14-2-5-20-15(10-14)12-30-32(20)9-1-6-26-23-27-7-8-28-23/h2-5,7-8,10-12,19,31H,1,6,9,13H2,(H,29,33)(H,34,35)(H2,26,27,28)/t19-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50055896
PNG
(3-{2-[3-(4-Carbamimidoyl-phenyl)-4,5-dihydro-isoxa...)
Show SMILES NC(=N)c1ccc(cc1)C1=NOC(CC(=O)NCCC(O)=O)C1 |t:10|
Show InChI InChI=1S/C15H18N4O4/c16-15(17)10-3-1-9(2-4-10)12-7-11(23-19-12)8-13(20)18-6-5-14(21)22/h1-4,11H,5-8H2,(H3,16,17)(H,18,20)(H,21,22)
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n/an/a 10n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]fibrinogen binding to activated human platelets

J Med Chem 40: 50-60 (1997)


Article DOI: 10.1021/jm960626t
BindingDB Entry DOI: 10.7270/Q2HD7TRV
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083810
PNG
(2-(2,6-Dimethyl-benzenesulfonylamino)-3-({1-[3-(1H...)
Show SMILES Cc1cccc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)C(O)=O
Show InChI InChI=1S/C25H29N7O5S/c1-16-5-3-6-17(2)22(16)38(36,37)31-20(24(34)35)15-29-23(33)18-7-8-21-19(13-18)14-30-32(21)12-4-9-26-25-27-10-11-28-25/h3,5-8,10-11,13-14,20,31H,4,9,12,15H2,1-2H3,(H,29,33)(H,34,35)(H2,26,27,28)/t20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083768
PNG
((S)3-({5-[4-(1H-Imidazol-2-ylamino)-butyl]-4,5-dih...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccccc1 |t:8|
Show InChI InChI=1S/C20H26N6O6S/c27-18(16-12-14(32-25-16)6-4-5-9-21-20-22-10-11-23-20)24-13-17(19(28)29)26-33(30,31)15-7-2-1-3-8-15/h1-3,7-8,10-11,14,17,26H,4-6,9,12-13H2,(H,24,27)(H,28,29)(H2,21,22,23)/t14?,17-/m0/s1
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n/an/a 10.6n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083768
PNG
((S)3-({5-[4-(1H-Imidazol-2-ylamino)-butyl]-4,5-dih...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccccc1 |t:8|
Show InChI InChI=1S/C20H26N6O6S/c27-18(16-12-14(32-25-16)6-4-5-9-21-20-22-10-11-23-20)24-13-17(19(28)29)26-33(30,31)15-7-2-1-3-8-15/h1-3,7-8,10-11,14,17,26H,4-6,9,12-13H2,(H,24,27)(H,28,29)(H2,21,22,23)/t14?,17-/m0/s1
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n/an/a 10.6n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50058855
PNG
((S)-2-Butoxycarbonylamino-3-{2-[(R)-3-(4-carbamimi...)
Show SMILES CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c1ccc(cc1)C(N)=N)C(O)=O |c:16|
Show InChI InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of [125I]fibrinogen binding to activated human platelets

J Med Chem 40: 2064-84 (1997)


Article DOI: 10.1021/jm960799i
BindingDB Entry DOI: 10.7270/Q2DB82HC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50083836
PNG
(2-(2,6-Dichloro-benzenesulfonylamino)-3-({1-[3-(1H...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)NS(=O)(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C23H23Cl2N7O5S/c24-16-3-1-4-17(25)20(16)38(36,37)31-18(22(34)35)13-29-21(33)14-5-6-19-15(11-14)12-30-32(19)10-2-7-26-23-27-8-9-28-23/h1,3-6,8-9,11-12,18,31H,2,7,10,13H2,(H,29,33)(H,34,35)(H2,26,27,28)/t18-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-purified platelets (GPIIbIIIa GPP)

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083812
PNG
(3-({1-[3-(1H-Imidazol-2-ylamino)-propyl]-1H-indazo...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)NS(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C27H27N7O5S/c35-25(19-9-10-23-20(15-19)16-32-34(23)14-4-11-28-27-29-12-13-30-27)31-17-22(26(36)37)33-40(38,39)24-8-3-6-18-5-1-2-7-21(18)24/h1-3,5-10,12-13,15-16,22,33H,4,11,14,17H2,(H,31,35)(H,36,37)(H2,28,29,30)/t22-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50138310
PNG
((5S,8S)-3-[(S)-2-Carboxy-2-(2,4,6-trimethyl-benzen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@@]2(C[C@@H](CNC3N=CC=N3)N(C2)C(=O)OCc2ccccc2)C1)C(O)=O |c:28,30,t:19|
Show InChI InChI=1S/C31H37N7O8S/c1-19-11-20(2)26(21(3)12-19)47(43,44)37-25(28(40)41)16-34-27(39)24-14-31(46-36-24)13-23(15-35-29-32-9-10-33-29)38(18-31)30(42)45-17-22-7-5-4-6-8-22/h4-12,23,25,29,35,37H,13-18H2,1-3H3,(H,34,39)(H,40,41)/t23-,25-,31-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3...

Bioorg Med Chem Lett 14: 383-7 (2003)


BindingDB Entry DOI: 10.7270/Q2571BFX
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50138306
PNG
((5S,8S)-3-[(S)-2-Carboxy-2-(2,4,6-trimethyl-benzen...)
Show SMILES CCCCOC(=O)N1C[C@]2(C[C@H]1CNc1ncc[nH]1)CC(=NO2)C(=O)NC[C@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(O)=O |c:22|
Show InChI InChI=1S/C28H39N7O8S/c1-5-6-9-42-27(39)35-16-28(12-20(35)14-32-26-29-7-8-30-26)13-21(33-43-28)24(36)31-15-22(25(37)38)34-44(40,41)23-18(3)10-17(2)11-19(23)4/h7-8,10-11,20,22,34H,5-6,9,12-16H2,1-4H3,(H,31,36)(H,37,38)(H2,29,30,32)/t20-,22-,28-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Alpha-5 beta-1 antagonism using an ELISA assay

Bioorg Med Chem Lett 14: 383-7 (2003)


BindingDB Entry DOI: 10.7270/Q2571BFX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083769
PNG
(3-({5-[4-(1H-Imidazol-2-ylamino)-butyl]-4,5-dihydr...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(O)=O |t:19|
Show InChI InChI=1S/C23H32N6O6S/c1-14-10-15(2)20(16(3)11-14)36(33,34)29-19(22(31)32)13-27-21(30)18-12-17(35-28-18)6-4-5-7-24-23-25-8-9-26-23/h8-11,17,19,29H,4-7,12-13H2,1-3H3,(H,27,30)(H,31,32)(H2,24,25,26)/t17?,19-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083833
PNG
(3-({1-[3-(1H-Imidazol-2-ylamino)-propyl]-1H-indazo...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c1ccc2n(CCCNc3ncc[nH]3)ncc2c1)C(O)=O
Show InChI InChI=1S/C24H27N7O5S/c1-16-3-6-19(7-4-16)37(35,36)30-20(23(33)34)15-28-22(32)17-5-8-21-18(13-17)14-29-31(21)12-2-9-25-24-26-10-11-27-24/h3-8,10-11,13-14,20,30H,2,9,12,15H2,1H3,(H,28,32)(H,33,34)(H2,25,26,27)/t20-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhbitory activity against beta3-transfected 293 cells using alpha-V beta-3 antagonism assay

J Med Chem 43: 41-58 (2000)


BindingDB Entry DOI: 10.7270/Q21G0KG2
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-1


(Homo sapiens (Human))		BDBM50138324
PNG
((S)-2-(3,5-Dichloro-biphenyl-4-sulfonyl)-3-({8-[(1...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC2(C1)CCC(CNc1ncc[nH]1)CC2)S(=O)(=O)c1c(Cl)cc(cc1Cl)-c1ccccc1 |wU:3.2,t:8,(13,2.29,;11.67,3.06,;11.67,4.6,;10.32,2.3,;8.99,3.07,;7.66,2.3,;6.33,3.07,;6.33,4.61,;4.99,2.31,;4.83,.79,;3.32,.48,;2.57,1.81,;3.59,2.94,;1.78,.49,;.26,.49,;-.51,1.82,;-2.05,1.84,;-2.8,3.17,;-4.34,3.17,;-5.24,4.43,;-6.71,3.94,;-6.71,2.4,;-5.25,1.93,;.26,3.15,;1.8,3.14,;10.32,.76,;11.65,-.02,;8.99,-.01,;10.31,-.78,;8.97,-1.54,;7.64,-.75,;8.96,-3.08,;10.29,-3.86,;11.63,-3.09,;11.63,-1.55,;12.96,-.78,;10.29,-5.4,;11.6,-6.17,;11.6,-7.7,;10.27,-8.48,;8.94,-7.7,;8.94,-6.16,)|
Show InChI InChI=1S/C28H29Cl2N5O6S/c29-20-12-19(18-4-2-1-3-5-18)13-21(30)24(20)42(39,40)23(26(37)38)16-33-25(36)22-14-28(41-35-22)8-6-17(7-9-28)15-34-27-31-10-11-32-27/h1-5,10-13,17,23H,6-9,14-16H2,(H,33,36)(H,37,38)(H2,31,32,34)/t17?,23-,28?/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3...

Bioorg Med Chem Lett 14: 383-7 (2003)


BindingDB Entry DOI: 10.7270/Q2571BFX
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50083783
PNG
(2-(2,6-Dichloro-benzenesulfonylamino)-3-({5-[4-(1H...)
Show SMILES OC(=O)[C@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1c(Cl)cccc1Cl |t:8|
Show InChI InChI=1S/C20H24Cl2N6O6S/c21-13-5-3-6-14(22)17(13)35(32,33)28-16(19(30)31)11-26-18(29)15-10-12(34-27-15)4-1-2-7-23-20-24-8-9-25-20/h3,5-6,8-9,12,16,28H,1-2,4,7,10-11H2,(H,26,29)(H,30,31)(H2,23,24,25)/t12?,16-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen

J Med Chem 43: 27-40 (2000)


BindingDB Entry DOI: 10.7270/Q2571B77
More data for this
Ligand-Target Pair
Integrin alpha-5/beta-1


(Homo sapiens (Human))		BDBM50138319
PNG
((5S,8S)-3-[(S)-2-Carboxy-2-(2,4,6-trimethyl-benzen...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)C1=NO[C@@]2(C[C@@H](CNc3ncc[nH]3)N(C2)C(=O)OCc2ccccc2)C1)C(O)=O |t:19|
Show InChI InChI=1S/C31H37N7O8S/c1-19-11-20(2)26(21(3)12-19)47(43,44)37-25(28(40)41)16-34-27(39)24-14-31(46-36-24)13-23(15-35-29-32-9-10-33-29)38(18-31)30(42)45-17-22-7-5-4-6-8-22/h4-12,23,25,37H,13-18H2,1-3H3,(H,34,39)(H,40,41)(H2,32,33,35)/t23-,25-,31-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Evaluated in an functional alpha-v beta-3 antagonism assay, involving adhesion of beta3-transfected 293 cells to fibrinogen (alpha-v beta-3 293 beta3...

Bioorg Med Chem Lett 14: 383-7 (2003)


BindingDB Entry DOI: 10.7270/Q2571BFX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50285198
PNG
(CHEMBL67131 | [(5S,11S,14S)-21-Fluoro-11-(3-guanid...)
Show SMILES CC(C)[C@@H]1NC(=O)c2cccc(CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)N(C)C1=O)c2F
Show InChI InChI=1S/C26H37FN8O7/c1-13(2)21-25(42)35(3)17(8-5-9-30-26(28)29)24(41)32-12-18(36)33-16(10-19(37)38)23(40)31-11-14-6-4-7-15(20(14)27)22(39)34-21/h4,6-7,13,16-17,21H,5,8-12H2,1-3H3,(H,31,40)(H,32,41)(H,33,36)(H,34,39)(H,37,38)(H4,28,29,30)/t16-,17-,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet aggregation in vitro using fibrinogen binding assay

Bioorg Med Chem Lett 5: 2097-2100 (1995)


Article DOI: 10.1016/0960-894X(95)00351-S
BindingDB Entry DOI: 10.7270/Q28G8KNH
More data for this
Ligand-Target Pair
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