new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 989 hits with Last Name = 'duggan' and Initial = 'me'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296936
PNG
(16-[(3-Fluorophenyl)methylidene]-17beta-hydroxy-4-...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C26H32FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12-14,19-22,24,30H,7-9,11,15H2,1-3H3/b17-13+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296937
PNG
(16-[(3,5-Difluorophenyl)methylidene]-17beta-hydrox...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cc(F)cc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:31|
Show InChI InChI=1S/C26H31F2NO2/c1-25-9-7-23(30)29(3)22(25)5-4-19-20(25)6-8-26(2)21(19)13-16(24(26)31)10-15-11-17(27)14-18(28)12-15/h7,9-12,14,19-22,24,31H,4-6,8,13H2,1-3H3/b16-10+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
46n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296938
PNG
(16-(Phenylmethylidene)-17beta-hydroxy-4-methyl-4-a...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccccc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C26H33NO2/c1-25-14-12-23(28)27(3)22(25)10-9-19-20(25)11-13-26(2)21(19)16-18(24(26)29)15-17-7-5-4-6-8-17/h4-8,12,14-15,19-22,24,29H,9-11,13,16H2,1-3H3/b18-15+/t19-,20+,21+,22-,24+,25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
225n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296935
PNG
(16alpha-(3-Fluorobenzyl)-17beta-hydroxy-4-methyl-4...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C[C@@H](Cc5cccc(F)c5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C26H34FNO2/c1-25-12-10-23(29)28(3)22(25)8-7-19-20(25)9-11-26(2)21(19)15-17(24(26)30)13-16-5-4-6-18(27)14-16/h4-6,10,12,14,17,19-22,24,30H,7-9,11,13,15H2,1-3H3/t17-,19-,20+,21+,22-,24+,25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296941
PNG
(16-(Pyridin-4-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5ccncc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-11-7-22(28)27(3)21(24)5-4-18-19(24)6-10-25(2)20(18)15-17(23(25)29)14-16-8-12-26-13-9-16/h7-9,11-14,18-21,23,29H,4-6,10,15H2,1-3H3/b17-14+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
320n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296942
PNG
(16-(Pyridin-3-ylmethylidene)-17beta-hydroxy-4-meth...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cccnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C25H32N2O2/c1-24-11-9-22(28)27(3)21(24)7-6-18-19(24)8-10-25(2)20(18)14-17(23(25)29)13-16-5-4-12-26-15-16/h4-5,9,11-13,15,18-21,23,29H,6-8,10,14H2,1-3H3/b17-13+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296944
PNG
(16-[(2-cyclopropylpyrimidin-5-yl)methylidene]-17be...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(nc5)C5CC5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:33|
Show InChI InChI=1S/C27H35N3O2/c1-26-11-9-23(31)30(3)22(26)7-6-19-20(26)8-10-27(2)21(19)13-18(24(27)32)12-16-14-28-25(29-15-16)17-4-5-17/h9,11-12,14-15,17,19-22,24,32H,4-8,10,13H2,1-3H3/b18-12+/t19-,20+,21+,22-,24+,26-,27+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.65E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296945
PNG
(16-[(2-Methoxypyrimidin-5-yl)methylidene]-17beta-h...)
Show SMILES COc1ncc(\C=C2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 |r,c:18|
Show InChI InChI=1S/C25H33N3O3/c1-24-10-8-21(29)28(3)20(24)6-5-17-18(24)7-9-25(2)19(17)12-16(22(25)30)11-15-13-26-23(31-4)27-14-15/h8,10-11,13-14,17-20,22,30H,5-7,9,12H2,1-4H3/b16-11+/t17-,18+,19+,20-,22+,24-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296939
PNG
(16-(Methylmethylidene)-17beta-hydroxy-4-methyl-4-a...)
Show SMILES C\C=C1/C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:13|
Show InChI InChI=1S/C21H31NO2/c1-5-13-12-16-14-6-7-17-20(2,11-9-18(23)22(17)4)15(14)8-10-21(16,3)19(13)24/h5,9,11,14-17,19,24H,6-8,10,12H2,1-4H3/b13-5+/t14-,15+,16+,17-,19+,20-,21+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
8.05E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296943
PNG
(16-(Pyrimidin-5-ylmethylidene)-17beta-hydroxy-4-me...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cncnc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:29|
Show InChI InChI=1S/C24H31N3O2/c1-23-9-7-21(28)27(3)20(23)5-4-17-18(23)6-8-24(2)19(17)11-16(22(24)29)10-15-12-25-14-26-13-15/h7,9-10,12-14,17-20,22,29H,4-6,8,11H2,1-3H3/b16-10+/t17-,18+,19+,20-,22+,23-,24+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
9.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296946
PNG
(16-[(2-Methylpyrimidin-5-yl)methylidene]-17beta-hy...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4C\C(=C/c5cnc(C)nc5)[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:30|
Show InChI InChI=1S/C25H33N3O2/c1-15-26-13-16(14-27-15)11-17-12-20-18-5-6-21-24(2,10-8-22(29)28(21)4)19(18)7-9-25(20,3)23(17)30/h8,10-11,13-14,18-21,23,30H,5-7,9,12H2,1-4H3/b17-11+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296933
PNG
(16alpha-(Methyl)-17beta-hydroxy-4-methyl-4-aza-5al...)
Show SMILES C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:12|
Show InChI InChI=1S/C20H31NO2/c1-12-11-15-13-5-6-16-19(2,10-8-17(22)21(16)4)14(13)7-9-20(15,3)18(12)23/h8,10,12-16,18,23H,5-7,9,11H2,1-4H3/t12-,13-,14+,15+,16-,18+,19-,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296947
PNG
(16-{[(2-Methylamino)pyrimidin-5-yl]methylidene}-17...)
Show SMILES CNc1ncc(\C=C2/C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 |r,c:18|
Show InChI InChI=1S/C25H34N4O2/c1-24-10-8-21(30)29(4)20(24)6-5-17-18(24)7-9-25(2)19(17)12-16(22(25)31)11-15-13-27-23(26-3)28-14-15/h8,10-11,13-14,17-20,22,31H,5-7,9,12H2,1-4H3,(H,26,27,28)/b16-11+/t17-,18+,19+,20-,22+,24-,25+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.25E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296934
PNG
(16alpha-(Methoxymethyl)-17beta-hydroxy-4-methyl-4-...)
Show SMILES COC[C@@H]1C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O |r,c:14|
Show InChI InChI=1S/C21H33NO3/c1-20-10-8-18(23)22(3)17(20)6-5-14-15(20)7-9-21(2)16(14)11-13(12-25-4)19(21)24/h8,10,13-17,19,24H,5-7,9,11-12H2,1-4H3/t13-,14+,15-,16-,17+,19-,20+,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50296932
PNG
((4aR,4bS,6aS,7S,9aS,9bR,11aR)-7-hydroxy-1,4a,6a-tr...)
Show SMILES CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=CC1=O |r,c:21|
Show InChI InChI=1S/C19H29NO2/c1-18-11-9-17(22)20(3)15(18)6-4-12-13-5-7-16(21)19(13,2)10-8-14(12)18/h9,11-16,21H,4-8,10H2,1-3H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.30E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG potassium channel


J Med Chem 52: 4578-81 (2009)


Article DOI: 10.1021/jm900880r
BindingDB Entry DOI: 10.7270/Q2K35TPQ
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50121964
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CCC(CCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H31N5O4/c34-25(32-24(15-26(35)36)21-14-20-4-1-2-6-23(20)30-16-21)17-33-13-11-19(28(33)37)8-10-22-9-7-18-5-3-12-29-27(18)31-22/h1-2,4,6-7,9,14,16,19,24H,3,5,8,10-13,15,17H2,(H,29,31)(H,32,34)(H,35,36)/t19?,24-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells


J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107412
PNG
(3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyr...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C28H31N5O4/c34-25(32-24(15-26(35)36)21-14-20-4-1-2-6-23(20)30-16-21)17-33-13-11-19(28(33)37)8-10-22-9-7-18-5-3-12-29-27(18)31-22/h1-2,4,6-7,9,14,16,19,24H,3,5,8,10-13,15,17H2,(H,29,31)(H,32,34)(H,35,36)/t19-,24-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.0400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin


Bioorg Med Chem Lett 12: 31-4 (2001)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50092512
PNG
(2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3


J Med Chem 43: 3736-45 (2000)


BindingDB Entry DOI: 10.7270/Q2833T7B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50092512
PNG
(2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells


J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153027
PNG
((S)-3-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-[1,8]na...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1cncnc1
Show InChI InChI=1S/C21H28N4O2/c26-20(27)12-17(18-13-22-15-23-14-18)6-3-1-2-4-8-19-10-9-16-7-5-11-24-21(16)25-19/h9-10,13-15,17H,1-8,11-12H2,(H,24,25)(H,26,27)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50092511
PNG
(3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]nonpeptide ligand (compound 7) from purified human recombinant alphaV-beta3


J Med Chem 43: 3736-45 (2000)


BindingDB Entry DOI: 10.7270/Q2833T7B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50092511
PNG
(3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells


J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50134778
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153031
PNG
((S)-3-(2-Methyl-pyrimidin-5-yl)-9-(5,6,7,8-tetrahy...)
Show SMILES Cc1ncc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C22H30N4O2/c1-16-24-14-19(15-25-16)18(13-21(27)28)7-4-2-3-5-9-20-11-10-17-8-6-12-23-22(17)26-20/h10-11,14-15,18H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)/t18-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50152791
PNG
((S)-2-((1S,4R)-7,7-Dimethyl-2-oxo-bicyclo[2.2.1]he...)
Show SMILES CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc3CCCNc3n1)C(O)=O)C(=O)C2 |TLB:35:34:1:5.4|
Show InChI InChI=1S/C26H38N4O6S/c1-25(2)18-11-12-26(25,21(31)14-18)16-37(35,36)30-20(24(33)34)15-28-22(32)8-4-3-7-19-10-9-17-6-5-13-27-23(17)29-19/h9-10,18,20,30H,3-8,11-16H2,1-2H3,(H,27,29)(H,28,32)(H,33,34)/t18-,20+,26-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha v beta 3 receptor binding


Bioorg Med Chem Lett 14: 4411-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.068
BindingDB Entry DOI: 10.7270/Q2PZ5B0H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50134777
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{2-oxo-3-[3-...)
Show SMILES OC(=O)C[C@H](N1CCN(CCCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C25H30N4O4/c30-23(31)16-21(19-6-5-17-9-14-33-22(17)15-19)29-13-12-28(25(29)32)11-2-4-20-8-7-18-3-1-10-26-24(18)27-20/h5-8,15,21H,1-4,9-14,16H2,(H,26,27)(H,30,31)/t21-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50092511
PNG
(3-{4-[2-(6-Amino-pyridin-2-yl)-ethyl]-benzoylamino...)
Show SMILES Nc1cccc(CCc2ccc(cc2)C(=O)NC[C@H](NS(=O)(=O)c2ccc(I)cc2)C(O)=O)n1
Show InChI InChI=1S/C23H23IN4O5S/c24-17-9-12-19(13-10-17)34(32,33)28-20(23(30)31)14-26-22(29)16-7-4-15(5-8-16)6-11-18-2-1-3-21(25)27-18/h1-5,7-10,12-13,20,28H,6,11,14H2,(H2,25,27)(H,26,29)(H,30,31)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor


J Med Chem 43: 3736-45 (2000)


BindingDB Entry DOI: 10.7270/Q2833T7B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107410
PNG
(3-(2,3-Dihydro-benzofuran-6-yl)-3-(2-{2-oxo-3-[2-(...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C27H32N4O5/c32-24(30-22(15-25(33)34)20-4-3-17-10-13-36-23(17)14-20)16-31-12-9-19(27(31)35)6-8-21-7-5-18-2-1-11-28-26(18)29-21/h3-5,7,14,19,22H,1-2,6,8-13,15-16H2,(H,28,29)(H,30,32)(H,33,34)/t19-,22-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin


Bioorg Med Chem Lett 12: 31-4 (2001)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153026
PNG
((S)-3-(2-Methoxy-pyrimidin-5-yl)-9-(5,6,7,8-tetrah...)
Show SMILES COc1ncc(cn1)[C@@H](CCCCCCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C22H30N4O3/c1-29-22-24-14-18(15-25-22)17(13-20(27)28)7-4-2-3-5-9-19-11-10-16-8-6-12-23-21(16)26-19/h10-11,14-15,17H,2-9,12-13H2,1H3,(H,23,26)(H,27,28)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50136246
PNG
((S)-3-{(R)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)C[C@H](N1CC[C@@H](CCCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H30N4O3/c32-25(33)16-24(21-15-20-5-1-2-9-23(20)29-17-21)31-14-12-19(27(31)34)6-3-8-22-11-10-18-7-4-13-28-26(18)30-22/h1-2,5,9-11,15,17,19,24H,3-4,6-8,12-14,16H2,(H,28,30)(H,32,33)/t19-,24+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin


Bioorg Med Chem Lett 13: 4285-8 (2003)


BindingDB Entry DOI: 10.7270/Q25D8T08
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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 cells


J Med Chem 45: 5640-8 (2002)


BindingDB Entry DOI: 10.7270/Q2VM4BKV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50162755
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-7-oxo-9-(5,6,7,8-te...)
Show SMILES COc1ccc(cn1)[C@@H](CCCC(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H29N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 2(S)-(4-125-iodo-benzenesulfonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding t...


Bioorg Med Chem Lett 15: 1647-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.051
BindingDB Entry DOI: 10.7270/Q25D8RBX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127938
PNG
(3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccnc1
Show InChI InChI=1S/C27H30N6O4/c34-24(32-22(13-25(35)36)19-4-1-11-28-14-19)16-33-23(17-5-6-17)10-9-21(27(33)37)30-15-20-8-7-18-3-2-12-29-26(18)31-20/h1,4,7-11,14,17,22,30H,2-3,5-6,12-13,15-16H2,(H,29,31)(H,32,34)(H,35,36)/t22-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153029
PNG
((S)-3-Quinolin-3-yl-9-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1cnc2ccccc2c1
Show InChI InChI=1S/C26H31N3O2/c30-25(31)17-20(22-16-21-9-5-6-12-24(21)28-18-22)8-3-1-2-4-11-23-14-13-19-10-7-15-27-26(19)29-23/h5-6,9,12-14,16,18,20H,1-4,7-8,10-11,15,17H2,(H,27,29)(H,30,31)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127944
PNG
((S)-3-Benzo[1,3]dioxol-5-yl-3-(2-{6-cyclopropyl-2-...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(cnc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H30N6O6/c35-24(33-20(11-25(36)37)18-6-8-22-23(10-18)40-15-39-22)14-34-21(16-3-4-16)13-31-27(28(34)38)30-12-19-7-5-17-2-1-9-29-26(17)32-19/h5-8,10,13,16,20H,1-4,9,11-12,14-15H2,(H,29,32)(H,30,31)(H,33,35)(H,36,37)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127947
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1ccc2CCOc2c1
Show InChI InChI=1S/C30H33N5O5/c36-27(34-24(15-28(37)38)21-6-5-19-11-13-40-26(19)14-21)17-35-25(18-3-4-18)10-9-23(30(35)39)32-16-22-8-7-20-2-1-12-31-29(20)33-22/h5-10,14,18,24,32H,1-4,11-13,15-17H2,(H,31,33)(H,34,36)(H,37,38)/t24-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127939
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C29H31ClN6O5/c30-26-25(17-4-5-17)36(29(40)28(35-26)32-14-20-8-7-18-2-1-10-31-27(18)33-20)15-23(37)34-21(13-24(38)39)19-6-3-16-9-11-41-22(16)12-19/h3,6-8,12,17,21H,1-2,4-5,9-11,13-15H2,(H,31,33)(H,32,35)(H,34,37)(H,38,39)/t21-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platele...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127940
PNG
((S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahyd...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(cnc(NCc2ccc3CCCNc3n2)c1=O)C1CC1)c1cccnc1
Show InChI InChI=1S/C26H29N7O4/c34-22(32-20(11-23(35)36)18-4-1-9-27-12-18)15-33-21(16-5-6-16)14-30-25(26(33)37)29-13-19-8-7-17-3-2-10-28-24(17)31-19/h1,4,7-9,12,14,16,20H,2-3,5-6,10-11,13,15H2,(H,28,31)(H,29,30)(H,32,34)(H,35,36)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153023
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-9-(5,6,7,8-tet...)
Show SMILES OC(=O)C[C@H](CCCCCCc1ccc2CCCNc2n1)c1ccc2CCOc2c1
Show InChI InChI=1S/C25H32N2O3/c28-24(29)17-20(21-10-9-18-13-15-30-23(18)16-21)6-3-1-2-4-8-22-12-11-19-7-5-14-26-25(19)27-22/h9-12,16,20H,1-8,13-15,17H2,(H,26,27)(H,28,29)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha v beta-3 receptor using scintillation proximity assay (SPAV3)


J Med Chem 47: 4829-37 (2004)


Article DOI: 10.1021/jm049874c
BindingDB Entry DOI: 10.7270/Q2CJ8FQC
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50136245
PNG
((S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{(S)-2-oxo-3...)
Show SMILES OC(=O)C[C@H](N1CC[C@H](CCCc2ccc3CCCNc3n2)C1=O)c1ccc2CCOc2c1
Show InChI InChI=1S/C26H31N3O4/c30-24(31)16-22(20-7-6-17-11-14-33-23(17)15-20)29-13-10-19(26(29)32)3-1-5-21-9-8-18-4-2-12-27-25(18)28-21/h6-9,15,19,22H,1-5,10-14,16H2,(H,27,28)(H,30,31)/t19-,22-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.220n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin


Bioorg Med Chem Lett 13: 4285-8 (2003)


BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50162757
PNG
((3S,7S)-7-Hydroxy-3-(6-methoxy-pyridin-3-yl)-9-(5,...)
Show SMILES COc1ccc(cn1)[C@@H](CCC[C@H](O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H31N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17,20,27H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-,20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 2(S)-(4-125-iodo-benzenesulfonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding t...


Bioorg Med Chem Lett 15: 1647-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.051
BindingDB Entry DOI: 10.7270/Q25D8RBX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50162756
PNG
((3S,7R)-7-Hydroxy-3-(6-methoxy-pyridin-3-yl)-9-(5,...)
Show SMILES COc1ccc(cn1)[C@@H](CCC[C@@H](O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C23H31N3O4/c1-30-21-12-8-18(15-25-21)17(14-22(28)29)4-2-6-20(27)11-10-19-9-7-16-5-3-13-24-23(16)26-19/h7-9,12,15,17,20,27H,2-6,10-11,13-14H2,1H3,(H,24,26)(H,28,29)/t17-,20+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.240n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 2(S)-(4-125-iodo-benzenesulfonylamino)-3-4-[2-(5,6,7,8-tetrahydro- [1,8]naphthyridin-2-yl)-ethyl]-benzoylamino-propionic acid binding t...


Bioorg Med Chem Lett 15: 1647-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.051
BindingDB Entry DOI: 10.7270/Q25D8RBX
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50136244
PNG
((S)-3-{(S)-2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)C[C@H](N1CC[C@H](CCCc2ccc3CCCNc3n2)C1=O)c1cnc2ccccc2c1
Show InChI InChI=1S/C27H30N4O3/c32-25(33)16-24(21-15-20-5-1-2-9-23(20)29-17-21)31-14-12-19(27(31)34)6-3-8-22-11-10-18-7-4-13-28-26(18)30-22/h1-2,5,9-11,15,17,19,24H,3-4,6-8,12-14,16H2,(H,28,30)(H,32,33)/t19-,24-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled nonpeptide from purified recombinant human alphaV-beta3 integrin


Bioorg Med Chem Lett 13: 4285-8 (2003)


BindingDB Entry DOI: 10.7270/Q25D8T08
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50134780
PNG
((S)-3-{2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthy...)
Show SMILES OC(=O)C[C@H](N1CCN(CCCc2ccc3CCCNc3n2)C1=O)c1cccnc1
Show InChI InChI=1S/C22H27N5O3/c28-20(29)14-19(17-5-1-9-23-15-17)27-13-12-26(22(27)30)11-3-6-18-8-7-16-4-2-10-24-21(16)25-18/h1,5,7-9,15,19H,2-4,6,10-14H2,(H,24,25)(H,28,29)/t19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alphaV-beta3 integrin binding


J Med Chem 46: 4790-8 (2003)


Article DOI: 10.1021/jm030306r
BindingDB Entry DOI: 10.7270/Q29K49N1
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50121151
PNG
(3-[5-(3-Cyclopropyl-5,6,7,8-tetrahydro-[1,8]naphth...)
Show SMILES OC(=O)C(CNC(=O)CCCCc1nc2NCCCc2cc1C1CC1)c1ccc2CCOc2c1
Show InChI InChI=1S/C27H33N3O4/c31-25(29-16-22(27(32)33)19-10-9-18-11-13-34-24(18)15-19)6-2-1-5-23-21(17-7-8-17)14-20-4-3-12-28-26(20)30-23/h9-10,14-15,17,22H,1-8,11-13,16H2,(H,28,30)(H,29,31)(H,32,33)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to human integrin receptor alpha V beta3


Bioorg Med Chem Lett 12: 3483-6 (2002)


BindingDB Entry DOI: 10.7270/Q26974S6
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50107411
PNG
((S)-3-(2-Oxo-2,3-dihydro-benzooxazol-6-yl)-3-(2-{(...)
Show SMILES OC(=O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3CCCNc3n2)C1=O)c1ccc2[nH]c(=O)oc2c1
Show InChI InChI=1S/C26H29N5O6/c32-22(29-20(13-23(33)34)17-5-8-19-21(12-17)37-26(36)30-19)14-31-11-9-16(25(31)35)4-7-18-6-3-15-2-1-10-27-24(15)28-18/h3,5-6,8,12,16,20H,1-2,4,7,9-11,13-14H2,(H,27,28)(H,29,32)(H,30,36)(H,33,34)/t16-,20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL




Bioorg Med Chem Lett 12: 31-4 (2001)


BindingDB Entry DOI: 10.7270/Q24J0G8R
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50152785
PNG
((S)-2-Benzenesulfonylamino-3-(5-5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)CCCCc1ccc2CCCNc2n1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C22H28N4O5S/c27-20(11-5-4-8-17-13-12-16-7-6-14-23-21(16)25-17)24-15-19(22(28)29)26-32(30,31)18-9-2-1-3-10-18/h1-3,9-10,12-13,19,26H,4-8,11,14-15H2,(H,23,25)(H,24,27)(H,28,29)/t19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of alpha v beta 3 receptor binding


Bioorg Med Chem Lett 14: 4411-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.068
BindingDB Entry DOI: 10.7270/Q2PZ5B0H
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50127943
PNG
((S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3CCCNc3n2)c1=O)c1cccnc1
Show InChI InChI=1S/C26H28ClN7O4/c27-23-22(15-5-6-15)34(14-20(35)32-19(11-21(36)37)17-4-1-9-28-12-17)26(38)25(33-23)30-13-18-8-7-16-3-2-10-29-24(16)31-18/h1,4,7-9,12,15,19H,2-3,5-6,10-11,13-14H2,(H,29,31)(H,30,33)(H,32,35)(H,36,37)/t19-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to bind to the alpha IIb beta3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platel...


Bioorg Med Chem Lett 13: 1809-12 (2003)


BindingDB Entry DOI: 10.7270/Q2CJ8CVB
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50142341
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{methyl-[5-(3-vin...)
Show SMILES COC(=O)C[C@H](N(C)C(=O)CCCCc1nc2NCCCc2cc1C=C)c1ccc(OC)nc1
Show InChI InChI=1S/C26H34N4O4/c1-5-18-15-19-9-8-14-27-26(19)29-21(18)10-6-7-11-24(31)30(2)22(16-25(32)34-4)20-12-13-23(33-3)28-17-20/h5,12-13,15,17,22H,1,6-11,14,16H2,2-4H3,(H,27,29)/t22-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]L-775,219 from human recombinant alphaV-beta3 integrin


Bioorg Med Chem Lett 14: 1049-52 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.036
BindingDB Entry DOI: 10.7270/Q2R49RZW
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50092512
PNG
(2-Benzenesulfonylamino-3-{4-[2-(5,6,7,8-tetrahydro...)
Show SMILES OC(=O)[C@H](CNC(=O)c1ccc(CCc2ccc3CCCNc3n2)cc1)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor


J Med Chem 43: 3736-45 (2000)


BindingDB Entry DOI: 10.7270/Q2833T7B
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 989 total )  |  Next  |  Last  >>
Jump to: