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Compile Data Set for Download or QSAR

Found 411 hits with Last Name = 'hwang' and Initial = 'sm'   
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
Cathepsin K


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.00480n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002402
PNG
(CHEMBL194643)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1
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0.430n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50098576
PNG
(5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
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0.490n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Human cathepsin L


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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0.560n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002374
PNG
(CHEMBL194861)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C33H30N4O6S/c38-28-21-37(44(41,42)31-13-5-6-16-34-31)17-7-11-26(28)35-32(39)27(19-22-14-15-23-8-1-2-9-24(23)18-22)36-33(40)30-20-25-10-3-4-12-29(25)43-30/h1-6,8-10,12-16,18,20,26-27H,7,11,17,19,21H2,(H,35,39)(H,36,40)/t26-,27-/m0/s1
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0.570n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.740n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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0.870n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002366
PNG
(CHEMBL433985)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1
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0.890n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083761
PNG
(CHEMBL87429 | [3-Oxo-8-[3-(pyridin-2-ylamino)-prop...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)/t16-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288109
PNG
(CHEMBL82123 | {2-Benzyl-7-[methyl-(2-piperidin-4-y...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(Cc3ccccc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C28H35N3O4/c1-30(14-11-20-9-12-29-13-10-20)27(34)22-7-8-23-19-31(18-21-5-3-2-4-6-21)28(35)25(17-26(32)33)16-24(23)15-22/h2-8,15,20,25,29H,9-14,16-19H2,1H3,(H,32,33)
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083763
PNG
(CHEMBL86992 | [(S)-8-[2-(6-Methylamino-pyridin-2-y...)
Show SMILES CNc1cccc(CCOc2ccc3C[C@@H](CC(O)=O)C(=O)N(CC(F)(F)F)Cc3c2)n1
Show InChI InChI=1S/C22H24F3N3O4/c1-26-19-4-2-3-17(27-19)7-8-32-18-6-5-14-9-15(11-20(29)30)21(31)28(12-16(14)10-18)13-22(23,24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,26,27)(H,29,30)/t15-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083764
PNG
(CHEMBL421533 | [3-Oxo-8-[3-(pyridin-2-ylamino)-pro...)
Show SMILES OC(=O)CC1Cc2ccc(OCCCNc3ccccn3)cc2CN(CC(F)(F)F)C1=O
Show InChI InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)
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1.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50078714
PNG
(CHEMBL288493 | SB-265123 | {(S)-3-[3-(Pyridin-2-yl...)
Show SMILES OC(=O)C[C@@H]1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc12
Show InChI InChI=1S/C25H26N2O3/c28-25(29)17-21-14-18-9-10-22(16-20(18)15-19-6-1-2-7-23(19)21)30-13-5-12-27-24-8-3-4-11-26-24/h1-4,6-11,16,21H,5,12-15,17H2,(H,26,27)(H,28,29)/t21-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for non-peptide Vitronectin receptor (alpha V beta 3)


Bioorg Med Chem Lett 9: 1807-12 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZFC
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288120
PNG
(CHEMBL313768 | {2-Cyclohexyl-7-[methyl-(2-piperidi...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C3CCCCC3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C27H39N3O4/c1-29(14-11-19-9-12-28-13-10-19)26(33)20-7-8-21-18-30(24-5-3-2-4-6-24)27(34)23(17-25(31)32)16-22(21)15-20/h7-8,15,19,23-24,28H,2-6,9-14,16-18H2,1H3,(H,31,32)
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002400
PNG
(CHEMBL382286)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C28H32N4O5S/c1-19(2)17-24(31-27(34)22-12-7-10-20-9-3-4-11-21(20)22)28(35)30-23-13-8-16-32(18-25(23)33)38(36,37)26-14-5-6-15-29-26/h3-7,9-12,14-15,19,23-24H,8,13,16-18H2,1-2H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288115
PNG
(CHEMBL82746 | {2-(3-Methyl-butyl)-7-[methyl-(2-pip...)
Show SMILES CC(C)CCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1
Show InChI InChI=1S/C26H39N3O4/c1-18(2)8-13-29-17-21-5-4-20(14-22(21)15-23(26(29)33)16-24(30)31)25(32)28(3)12-9-19-6-10-27-11-7-19/h4-5,14,18-19,23,27H,6-13,15-17H2,1-3H3,(H,30,31)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074035
PNG
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054826
PNG
(CHEMBL144474 | [7-([4,4']Bipiperidinyl-1-carbonyl)...)
Show SMILES OC(=O)CC1Nc2ccc(cc2CN(CCc2ccccc2)C1=O)C(=O)N1CCC(CC1)C1CCNCC1
Show InChI InChI=1S/C30H38N4O4/c35-28(36)19-27-30(38)34(15-10-21-4-2-1-3-5-21)20-25-18-24(6-7-26(25)32-27)29(37)33-16-11-23(12-17-33)22-8-13-31-14-9-22/h1-7,18,22-23,27,31-32H,8-17,19-20H2,(H,35,36)
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50078697
PNG
(CHEMBL54138 | {(S)-7-[2-(1H-Imidazol-2-ylamino)-et...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCCNc1ncc[nH]1
Show InChI InChI=1S/C18H22N6O4/c1-24-10-12-8-11(16(27)19-4-5-20-18-21-6-7-22-18)2-3-13(12)23-14(17(24)28)9-15(25)26/h2-3,6-8,14,23H,4-5,9-10H2,1H3,(H,19,27)(H,25,26)(H2,20,21,22)/t14-/m0/s1
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.


Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074035
PNG
(CHEMBL82980 | {7-[(4-Carbamimidoyl-phenyl)-methyl-...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C29H30N4O4/c1-32(25-11-9-20(10-12-25)27(30)31)28(36)21-7-8-22-18-33(14-13-19-5-3-2-4-6-19)29(37)24(17-26(34)35)16-23(22)15-21/h2-12,15,24H,13-14,16-18H2,1H3,(H3,30,31)(H,34,35)
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288119
PNG
(CHEMBL84073 | {2-Butyl-7-[methyl-(2-piperidin-4-yl...)
Show SMILES CCCCN1Cc2ccc(cc2CC(CC(O)=O)C1=O)C(=O)N(C)CCC1CCNCC1
Show InChI InChI=1S/C25H37N3O4/c1-3-4-12-28-17-20-6-5-19(14-21(20)15-22(25(28)32)16-23(29)30)24(31)27(2)13-9-18-7-10-26-11-8-18/h5-6,14,18,22,26H,3-4,7-13,15-17H2,1-2H3,(H,29,30)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288118
PNG
(CHEMBL312122 | {2-Methyl-7-[methyl-(2-piperidin-4-...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(C)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C22H31N3O4/c1-24(10-7-15-5-8-23-9-6-15)21(28)16-3-4-17-14-25(2)22(29)19(13-20(26)27)12-18(17)11-16/h3-4,11,15,19,23H,5-10,12-14H2,1-2H3,(H,26,27)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072493
PNG
(CHEMBL108490 | [(S)-7-[(1H-Benzoimidazol-2-ylmethy...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(CCC(C)(C)C)Cc2c1
Show InChI InChI=1S/C27H33N5O4/c1-27(2,3)11-12-32-15-18-13-17(9-10-19(18)28-22(26(32)36)14-24(33)34)25(35)31(4)16-23-29-20-7-5-6-8-21(20)30-23/h5-10,13,22,28H,11-12,14-16H2,1-4H3,(H,29,30)(H,33,34)/t22-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for alphaIIb-beta3 receptor


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of binding to purified integrin alphaIIb-beta3 of human platelets


J Med Chem 39: 4867-70 (1997)


Article DOI: 10.1021/jm960558a
BindingDB Entry DOI: 10.7270/Q2GH9H16
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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1.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50054827
PNG
(CHEMBL85094 | SB-208651 | {8-[(4-Carbamimidoyl-phe...)
Show SMILES CN(C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1)c1ccc(cc1)C(N)=N
Show InChI InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
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1.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50098580
PNG
(Benzofuran-2-carboxylic acid {3-methyl-1-[2-oxo-3-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)NCC(=O)CNS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C23H26N4O6S/c1-15(2)11-18(27-23(30)20-12-16-7-3-4-8-19(16)33-20)22(29)25-13-17(28)14-26-34(31,32)21-9-5-6-10-24-21/h3-10,12,15,18,26H,11,13-14H2,1-2H3,(H,25,29)(H,27,30)/t18-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288117
PNG
(CHEMBL83756 | {2-[2-(4-Fluoro-phenyl)-ethyl]-7-[me...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccc(F)cc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C29H36FN3O4/c1-32(14-10-21-8-12-31-13-9-21)28(36)22-4-5-23-19-33(15-11-20-2-6-26(30)7-3-20)29(37)25(18-27(34)35)17-24(23)16-22/h2-7,16,21,25,31H,8-15,17-19H2,1H3,(H,34,35)
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002367
PNG
(CHEMBL407633)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C29H28N4O6S/c34-24-19-33(40(37,38)27-14-6-7-15-30-27)16-8-12-22(24)31-28(35)23(17-20-9-2-1-3-10-20)32-29(36)26-18-21-11-4-5-13-25(21)39-26/h1-7,9-11,13-15,18,22-23H,8,12,16-17,19H2,(H,31,35)(H,32,36)/t22-,23-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50083762
PNG
(CHEMBL314022 | {2-Methyl-3-oxo-8-[3-(pyridin-2-yla...)
Show SMILES CN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(O)=O)C1=O
Show InChI InChI=1S/C21H25N3O4/c1-24-14-17-12-18(28-10-4-9-23-19-5-2-3-8-22-19)7-6-15(17)11-16(21(24)27)13-20(25)26/h2-3,5-8,12,16H,4,9-11,13-14H2,1H3,(H,22,23)(H,25,26)
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074030
PNG
(CHEMBL356020 | {8-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCc3ccccc3)C(=O)C(CC(O)=O)Nc2c1
Show InChI InChI=1S/C28H36N4O4/c1-31(15-11-21-9-13-29-14-10-21)27(35)22-7-8-23-19-32(16-12-20-5-3-2-4-6-20)28(36)25(18-26(33)34)30-24(23)17-22/h2-8,17,21,25,29-30H,9-16,18-19H2,1H3,(H,33,34)
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SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072492
PNG
(CHEMBL419180 | {(S)-7-[(1H-Benzoimidazol-2-ylmethy...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(Cc3ccccc3)Cc2c1
Show InChI InChI=1S/C28H27N5O4/c1-32(17-25-30-22-9-5-6-10-23(22)31-25)27(36)19-11-12-21-20(13-19)16-33(15-18-7-3-2-4-8-18)28(37)24(29-21)14-26(34)35/h2-13,24,29H,14-17H2,1H3,(H,30,31)(H,34,35)/t24-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50078696
PNG
(CHEMBL52026 | {(S)-7-[(2-Amino-3H-imidazol-4-ylmet...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCc1cnc(N)[nH]1
Show InChI InChI=1S/C17H20N6O4/c1-23-8-10-4-9(15(26)19-6-11-7-20-17(18)21-11)2-3-12(10)22-13(16(23)27)5-14(24)25/h2-4,7,13,22H,5-6,8H2,1H3,(H,19,26)(H,24,25)(H3,18,20,21)/t13-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human alpha IIb beta3 integrin by [3H]-RGD peptide displacement.


Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.


Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50074044
PNG
(CHEMBL152156 | [(S)-8-(4-Carbamimidoyl-phenylcarba...)
Show SMILES NC(=N)c1ccc(NC(=O)c2ccc3CN(CCc4ccccc4)C(=O)[C@H](CC(O)=O)Nc3c2)cc1
Show InChI InChI=1S/C27H27N5O4/c28-25(29)18-8-10-21(11-9-18)30-26(35)19-6-7-20-16-32(13-12-17-4-2-1-3-5-17)27(36)23(15-24(33)34)31-22(20)14-19/h1-11,14,23,31H,12-13,15-16H2,(H3,28,29)(H,30,35)(H,33,34)/t23-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Fibrinogen receptor binding affinity was determined by assaying for inhibition of [3H]-1 binding to purified Fibrinogen Receptor isolated from human...


J Med Chem 42: 545-59 (1999)


Article DOI: 10.1021/jm980166z
BindingDB Entry DOI: 10.7270/Q2QZ295H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50072468
PNG
(CHEMBL108685 | {(S)-4-Methyl-7-[methyl-(7-methyl-1...)
Show SMILES CN(Cc1nc2c(C)cccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C23H25N5O4/c1-13-5-4-6-17-21(13)26-19(25-17)12-28(3)22(31)14-7-8-16-15(9-14)11-27(2)23(32)18(24-16)10-20(29)30/h4-9,18,24H,10-12H2,1-3H3,(H,25,26)(H,29,30)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonistic activity for human vitronectin receptor (alphaV-beta3) from platelets


Bioorg Med Chem Lett 8: 3171-6 (1999)


BindingDB Entry DOI: 10.7270/Q2B85994
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity evaluated against vitronectin receptor (alphaV-beta3) receptor


Bioorg Med Chem Lett 8: 3165-70 (1999)


BindingDB Entry DOI: 10.7270/Q2NG4PSF
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Vitronectin receptor (alpha V beta 3)


J Med Chem 43: 22-6 (2000)


BindingDB Entry DOI: 10.7270/Q290230D
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of HEK 293 cell adhesion to vitronectin by alpha V beta 3


Bioorg Med Chem Lett 9: 1807-12 (1999)


BindingDB Entry DOI: 10.7270/Q2Q23ZFC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50059133
PNG
(CHEMBL50106 | SB-223245 | {(S)-7-[(1H-Benzoimidazo...)
Show SMILES CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2N[C@@H](CC(O)=O)C(=O)N(C)Cc2c1
Show InChI InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29)/t18-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Affinity for vitronectin receptor, integrin alphaV-beta3


J Med Chem 40: 2289-92 (1997)


Article DOI: 10.1021/jm970205r
BindingDB Entry DOI: 10.7270/Q22V2F74
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50098584
PNG
(CHEMBL31947 | {1-[4-(2-Benzyloxycarbonylamino-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-7-5-8-13-25)31(40)35-27-16-11-17-38(20-30(27)39)32(41)29(19-24(3)4)37-34(43)45-22-26-14-9-6-10-15-26/h5-10,12-15,23-24,27-29H,11,16-22H2,1-4H3,(H,35,40)(H,36,42)(H,37,43)/t27?,28-,29-/m0/s1
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Human cathepsin K


J Med Chem 44: 1380-95 (2001)


BindingDB Entry DOI: 10.7270/Q2QR4WDC
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288108
PNG
(CHEMBL82727 | {2-(2-Cyclohexyl-ethyl)-7-[methyl-(2...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCC3CCCCC3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C29H43N3O4/c1-31(15-11-22-9-13-30-14-10-22)28(35)23-7-8-24-20-32(16-12-21-5-3-2-4-6-21)29(36)26(19-27(33)34)18-25(24)17-23/h7-8,17,21-22,26,30H,2-6,9-16,18-20H2,1H3,(H,33,34)
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50288113
PNG
(CHEMBL311696 | [7-[Methyl-(2-piperidin-4-yl-ethyl)...)
Show SMILES CN(CCC1CCNCC1)C(=O)c1ccc2CN(CCCCCc3ccccc3)C(=O)C(CC(O)=O)Cc2c1
Show InChI InChI=1S/C32H43N3O4/c1-34(19-15-25-13-16-33-17-14-25)31(38)26-11-12-27-23-35(18-7-3-6-10-24-8-4-2-5-9-24)32(39)29(22-30(36)37)21-28(27)20-26/h2,4-5,8-9,11-12,20,25,29,33H,3,6-7,10,13-19,21-23H2,1H3,(H,36,37)
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TBA

Curated by ChEMBL


Assay Description
In vitro binding affinity against human alpha IIb beta3 integrin


Bioorg Med Chem Lett 6: 2481-2486 (1996)


Article DOI: 10.1016/0960-894X(96)00432-5
BindingDB Entry DOI: 10.7270/Q25M65Q4
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50078710
PNG
(CHEMBL298782 | {(S)-7-[2-(6-Amino-pyridin-2-ylamin...)
Show SMILES CN1Cc2cc(ccc2N[C@@H](CC(O)=O)C1=O)C(=O)NCCNc1cccc(N)n1
Show InChI InChI=1S/C20H24N6O4/c1-26-11-13-9-12(5-6-14(13)24-15(20(26)30)10-18(27)28)19(29)23-8-7-22-17-4-2-3-16(21)25-17/h2-6,9,15,24H,7-8,10-11H2,1H3,(H,23,29)(H,27,28)(H3,21,22,25)/t15-/m0/s1
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2n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity towards human Vitronectin receptor.


Bioorg Med Chem Lett 9: 1801-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TT4Q4B
More data for this
Ligand-Target Pair
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