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Compile Data Set for Download or QSAR

Found 259 hits with Last Name = 'kimball' and Initial = 'es'   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154039
PNG
(2-Amino-1-[3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(c(Br)[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H25BrN4O2/c28-25-24(18-6-2-1-3-7-18)30-26(31-25)23-15-19-8-4-5-9-20(19)16-32(23)27(34)22(29)14-17-10-12-21(33)13-11-17/h1-13,22-23,33H,14-16,29H2,(H,30,31)/t22-,23-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50017698
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
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0.160n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154036
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(4-phenyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c28-23(14-18-10-12-22(32)13-11-18)27(33)31-17-21-9-5-4-8-20(21)15-25(31)26-29-16-24(30-26)19-6-2-1-3-7-19/h1-13,16,23,25,32H,14-15,17,28H2,(H,29,30)/t23-,25-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154041
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-2-(5-methyl...)
Show SMILES Cc1[nH]c(nc1-c1ccccc1)[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C24H28N4O2/c1-16-22(18-7-3-2-4-8-18)27-23(26-16)21-9-5-6-14-28(21)24(30)20(25)15-17-10-12-19(29)13-11-17/h2-4,7-8,10-13,20-21,29H,5-6,9,14-15,25H2,1H3,(H,26,27)/t20-,21-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154042
PNG
(2-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-1,2,3,4...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccccc1
Show InChI InChI=1S/C27H29N3O3/c28-24(16-20-10-12-23(31)13-11-20)27(33)30-18-22-9-5-4-8-21(22)17-25(30)26(32)29-15-14-19-6-2-1-3-7-19/h1-13,24-25,31H,14-18,28H2,(H,29,32)/t24-,25-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154039
PNG
(2-Amino-1-[3-(5-bromo-4-phenyl-1H-imidazol-2-yl)-3...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(c(Br)[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H25BrN4O2/c28-25-24(18-6-2-1-3-7-18)30-26(31-25)23-15-19-8-4-5-9-20(19)16-32(23)27(34)22(29)14-17-10-12-21(33)13-11-17/h1-13,22-23,33H,14-16,29H2,(H,30,31)/t22-,23-/m0/s1
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12n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154035
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl...)
Show SMILES Cc1[nH]c(nc1-c1ccccc1)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1
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19n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154035
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl...)
Show SMILES Cc1[nH]c(nc1-c1ccccc1)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1
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19n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154041
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-2-(5-methyl...)
Show SMILES Cc1[nH]c(nc1-c1ccccc1)[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C24H28N4O2/c1-16-22(18-7-3-2-4-8-18)27-23(26-16)21-9-5-6-14-28(21)24(30)20(25)15-17-10-12-19(29)13-11-17/h2-4,7-8,10-13,20-21,29H,5-6,9,14-15,25H2,1H3,(H,26,27)/t20-,21-/m0/s1
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22n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154037
PNG
(2-Amino-3-(4-hydroxy-phenyl)-1-[2-(5-methyl-4-phen...)
Show SMILES Cc1[nH]c(nc1-c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C23H26N4O2/c1-15-21(17-6-3-2-4-7-17)26-22(25-15)20-8-5-13-27(20)23(29)19(24)14-16-9-11-18(28)12-10-16/h2-4,6-7,9-12,19-20,28H,5,8,13-14,24H2,1H3,(H,25,26)/t19-,20-/m0/s1
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23n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154040
PNG
(2-Amino-1-[3-(1H-benzoimidazol-2-yl)-3,4-dihydro-1...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O2/c26-20(13-16-9-11-19(30)12-10-16)25(31)29-15-18-6-2-1-5-17(18)14-23(29)24-27-21-7-3-4-8-22(21)28-24/h1-12,20,23,30H,13-15,26H2,(H,27,28)/t20-,23-/m0/s1
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50n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154040
PNG
(2-Amino-1-[3-(1H-benzoimidazol-2-yl)-3,4-dihydro-1...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O2/c26-20(13-16-9-11-19(30)12-10-16)25(31)29-15-18-6-2-1-5-17(18)14-23(29)24-27-21-7-3-4-8-22(21)28-24/h1-12,20,23,30H,13-15,26H2,(H,27,28)/t20-,23-/m0/s1
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50n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50017698
PNG
(4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
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50n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154036
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(4-phenyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c28-23(14-18-10-12-22(32)13-11-18)27(33)31-17-21-9-5-4-8-20(21)15-25(31)26-29-16-24(30-26)19-6-2-1-3-7-19/h1-13,16,23,25,32H,14-15,17,28H2,(H,29,30)/t23-,25-/m0/s1
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55n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154042
PNG
(2-[2-Amino-3-(4-hydroxy-phenyl)-propionyl]-1,2,3,4...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccccc1
Show InChI InChI=1S/C27H29N3O3/c28-24(16-20-10-12-23(31)13-11-20)27(33)30-18-22-9-5-4-8-21(22)17-25(30)26(32)29-15-14-19-6-2-1-3-7-19/h1-13,24-25,31H,14-18,28H2,(H,29,32)/t24-,25-/m0/s1
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69n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154035
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl...)
Show SMILES Cc1[nH]c(nc1-c1ccccc1)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1
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86n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154035
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(5-methyl...)
Show SMILES Cc1[nH]c(nc1-c1ccccc1)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C28H28N4O2/c1-18-26(20-7-3-2-4-8-20)31-27(30-18)25-16-21-9-5-6-10-22(21)17-32(25)28(34)24(29)15-19-11-13-23(33)14-12-19/h2-14,24-25,33H,15-17,29H2,1H3,(H,30,31)/t24-,25-/m0/s1
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86n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154038
PNG
(2-Amino-1-[2-(4-propyl-1H-imidazol-2-yl)-2,3-dihyd...)
Show SMILES CCCc1cnc([nH]1)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](N)CC
Show InChI InChI=1S/C18H24N4O/c1-3-7-13-11-20-17(21-13)16-10-12-8-5-6-9-15(12)22(16)18(23)14(19)4-2/h5-6,8-9,11,14,16H,3-4,7,10,19H2,1-2H3,(H,20,21)/t14-,16-/m0/s1
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>100n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154037
PNG
(2-Amino-3-(4-hydroxy-phenyl)-1-[2-(5-methyl-4-phen...)
Show SMILES Cc1[nH]c(nc1-c1ccccc1)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C23H26N4O2/c1-15-21(17-6-3-2-4-7-17)26-22(25-15)20-8-5-13-27(20)23(29)19(24)14-16-9-11-18(28)12-10-16/h2-4,6-7,9-12,19-20,28H,5,8,13-14,24H2,1H3,(H,25,26)/t19-,20-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154040
PNG
(2-Amino-1-[3-(1H-benzoimidazol-2-yl)-3,4-dihydro-1...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O2/c26-20(13-16-9-11-19(30)12-10-16)25(31)29-15-18-6-2-1-5-17(18)14-23(29)24-27-21-7-3-4-8-22(21)28-24/h1-12,20,23,30H,13-15,26H2,(H,27,28)/t20-,23-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154034
PNG
(2-Amino-3-(4-hydroxy-phenyl)-1-[3-(5-methyl-4-prop...)
Show SMILES CCCc1nc([nH]c1C)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C25H30N4O2/c1-3-6-22-16(2)27-24(28-22)23-14-18-7-4-5-8-19(18)15-29(23)25(31)21(26)13-17-9-11-20(30)12-10-17/h4-5,7-12,21,23,30H,3,6,13-15,26H2,1-2H3,(H,27,28)/t21-,23-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154034
PNG
(2-Amino-3-(4-hydroxy-phenyl)-1-[3-(5-methyl-4-prop...)
Show SMILES CCCc1nc([nH]c1C)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C25H30N4O2/c1-3-6-22-16(2)27-24(28-22)23-14-18-7-4-5-8-19(18)15-29(23)25(31)21(26)13-17-9-11-20(30)12-10-17/h4-5,7-12,21,23,30H,3,6,13-15,26H2,1-2H3,(H,27,28)/t21-,23-/m0/s1
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>100n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154040
PNG
(2-Amino-1-[3-(1H-benzoimidazol-2-yl)-3,4-dihydro-1...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
Show InChI InChI=1S/C25H24N4O2/c26-20(13-16-9-11-19(30)12-10-16)25(31)29-15-18-6-2-1-5-17(18)14-23(29)24-27-21-7-3-4-8-22(21)28-24/h1-12,20,23,30H,13-15,26H2,(H,27,28)/t20-,23-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154034
PNG
(2-Amino-3-(4-hydroxy-phenyl)-1-[3-(5-methyl-4-prop...)
Show SMILES CCCc1nc([nH]c1C)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C25H30N4O2/c1-3-6-22-16(2)27-24(28-22)23-14-18-7-4-5-8-19(18)15-29(23)25(31)21(26)13-17-9-11-20(30)12-10-17/h4-5,7-12,21,23,30H,3,6,13-15,26H2,1-2H3,(H,27,28)/t21-,23-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50154034
PNG
(2-Amino-3-(4-hydroxy-phenyl)-1-[3-(5-methyl-4-prop...)
Show SMILES CCCc1nc([nH]c1C)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C25H30N4O2/c1-3-6-22-16(2)27-24(28-22)23-14-18-7-4-5-8-19(18)15-29(23)25(31)21(26)13-17-9-11-20(30)12-10-17/h4-5,7-12,21,23,30H,3,6,13-15,26H2,1-2H3,(H,27,28)/t21-,23-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50154038
PNG
(2-Amino-1-[2-(4-propyl-1H-imidazol-2-yl)-2,3-dihyd...)
Show SMILES CCCc1cnc([nH]1)[C@@H]1Cc2ccccc2N1C(=O)[C@@H](N)CC
Show InChI InChI=1S/C18H24N4O/c1-3-7-13-11-20-17(21-13)16-10-12-8-5-6-9-15(12)22(16)18(23)14(19)4-2/h5-6,8-9,11,14,16H,3-4,7,10,19H2,1-2H3,(H,20,21)/t14-,16-/m0/s1
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Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for Mu opioid receptor of rat brain


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50154036
PNG
((S)-2-amino-3-(4-hydroxyphenyl)-1-((S)-3-(4-phenyl...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c28-23(14-18-10-12-22(32)13-11-18)27(33)31-17-21-9-5-4-8-20(21)15-25(31)26-29-16-24(30-26)19-6-2-1-3-7-19/h1-13,16,23,25,32H,14-15,17,28H2,(H,29,30)/t23-,25-/m0/s1
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124n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for kappa opioid receptor of guinea pig cerebellum


J Med Chem 47: 5009-20 (2004)


Article DOI: 10.1021/jm030548r
BindingDB Entry DOI: 10.7270/Q2H131GF
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16839
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:12.14,16.17,TLB:13:12:8.7:10.11,THB:3:5:8.7:10.11,(8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)|
Show InChI InChI=1S/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/m0/s1
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n/an/a 0.600n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16843
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)|
Show InChI InChI=1S/C32H32Cl2N4O5/c33-24-17-35-18-25(34)28(24)30(40)36-22-11-6-20(7-12-22)16-26(32(42)43)37-31(41)29-21-9-13-23(14-10-21)38(29)27(39)15-8-19-4-2-1-3-5-19/h1-7,11-12,17-18,21,23,26,29H,8-10,13-16H2,(H,36,40)(H,37,41)(H,42,43)/t21?,23?,26-,29-/m0/s1
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n/an/a 1n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16817
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(2-...)
Show SMILES Cn1ncc(OCCO)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-28-22(31)19(18(12-26-28)34-10-9-29)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16812
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-eth...)
Show SMILES CCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O5/c1-3-33-18-12-26-28(2)22(30)19(18)14-9-7-13(8-10-14)11-17(23(31)32)27-21(29)20-15(24)5-4-6-16(20)25/h4-10,12,17H,3,11H2,1-2H3,(H,27,29)(H,31,32)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16810
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{5-met...)
Show SMILES COc1cnn(CCN2CCOCC2)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-38-22-16-30-33(10-9-32-11-13-39-14-12-32)26(35)23(22)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16809
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-...)
Show SMILES COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50372987
PNG
(CHEMBL258255)
Show SMILES Cn1ncc(-c2ccc(cc2)S(C)(=O)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H23Cl2N3O6S/c1-33-27(35)24(20(15-31-33)17-10-12-19(13-11-17)40(2,38)39)18-8-6-16(7-9-18)14-23(28(36)37)32-26(34)25-21(29)4-3-5-22(25)30/h3-13,15,23H,14H2,1-2H3,(H,32,34)(H,36,37)/t23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16855
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES COc1ccc(CCC(=O)N2C3CCC(CC3)[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)cc1 |r,wU:17.19,21.22,TLB:18:17:13.12:15.16,THB:8:10:13.12:15.16,(5.91,-18.12,;5.91,-16.58,;7.25,-15.81,;7.25,-14.27,;8.58,-13.5,;9.91,-14.27,;11.25,-13.5,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,;9.91,-15.81,;8.58,-16.58,)|
Show InChI InChI=1S/C33H34Cl2N4O6/c1-45-24-13-4-19(5-14-24)6-15-28(40)39-23-11-7-21(8-12-23)30(39)32(42)38-27(33(43)44)16-20-2-9-22(10-3-20)37-31(41)29-25(34)17-36-18-26(29)35/h2-5,9-10,13-14,17-18,21,23,27,30H,6-8,11-12,15-16H2,1H3,(H,37,41)(H,38,42)(H,43,44)/t21?,23?,27-,30-/m0/s1
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n/an/a 2n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16818
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{2-met...)
Show SMILES Cn1ncc(OCCN2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C27H28Cl2N4O6/c1-32-26(35)23(22(16-30-32)39-14-11-33-9-12-38-13-10-33)18-7-5-17(6-8-18)15-21(27(36)37)31-25(34)24-19(28)3-2-4-20(24)29/h2-8,16,21H,9-15H2,1H3,(H,31,34)(H,36,37)/t21-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16802
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H19Cl2N3O5/c1-27-21(29)18(17(32-2)11-25-27)13-8-6-12(7-9-13)10-16(22(30)31)26-20(28)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,28)(H,30,31)/t16-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16816
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-met...)
Show SMILES Cn1ncc(N2CCOCC2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O |r|
Show InChI InChI=1S/C25H24Cl2N4O5/c1-30-24(33)21(20(14-28-30)31-9-11-36-12-10-31)16-7-5-15(6-8-16)13-19(25(34)35)29-23(32)22-17(26)3-2-4-18(22)27/h2-8,14,19H,9-13H2,1H3,(H,29,32)(H,34,35)/t19-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


J Med Chem 49: 3402-11 (2006)


Article DOI: 10.1021/jm060031q
BindingDB Entry DOI: 10.7270/Q2Z60M9V
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16852
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccncc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;11.25,-16.58,;12.58,-15.81,;12.58,-14.27,)|
Show InChI InChI=1S/C30H29Cl2N5O5/c31-22-15-34-16-23(32)26(22)28(39)35-20-5-1-17(2-6-20)13-24(30(41)42)36-29(40)27-19-3-7-21(8-4-19)37(27)25(38)14-18-9-11-33-12-10-18/h1-2,5-6,9-12,15-16,19,21,24,27H,3-4,7-8,13-14H2,(H,35,39)(H,36,40)(H,41,42)/t19?,21?,24-,27-/m0/s1
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n/an/a 3n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM16802
PNG
((2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-met...)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(O)=O)cc1 |r|
Show InChI InChI=1S/C22H19Cl2N3O5/c1-27-21(29)18(17(32-2)11-25-27)13-8-6-12(7-9-13)10-16(22(30)31)26-20(28)19-14(23)4-3-5-15(19)24/h3-9,11,16H,10H2,1-2H3,(H,26,28)(H,30,31)/t16-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373006
PNG
(CHEMBL273183)
Show SMILES Cn1ncc(-c2ccc(cc2)C(N)=O)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H22Cl2N4O5/c1-34-27(37)23(19(14-32-34)16-9-11-18(12-10-16)25(31)35)17-7-5-15(6-8-17)13-22(28(38)39)33-26(36)24-20(29)3-2-4-21(24)30/h2-12,14,22H,13H2,1H3,(H2,31,35)(H,33,36)(H,38,39)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373012
PNG
(CHEMBL409728)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2ccc(cc2Cl)S(C)(=O)=O)C(O)=O)cc1
Show InChI InChI=1S/C23H22ClN3O7S/c1-27-22(29)20(19(34-2)12-25-27)14-6-4-13(5-7-14)10-18(23(30)31)26-21(28)16-9-8-15(11-17(16)24)35(3,32)33/h4-9,11-12,18H,10H2,1-3H3,(H,26,28)(H,30,31)/t18-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16845
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)Cc1ccsc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;10,-14.41,;10.48,-15.87,;12.02,-15.87,;12.49,-14.41,)|
Show InChI InChI=1S/C29H28Cl2N4O5S/c30-21-13-32-14-22(31)25(21)27(37)33-19-5-1-16(2-6-19)11-23(29(39)40)34-28(38)26-18-3-7-20(8-4-18)35(26)24(36)12-17-9-10-41-15-17/h1-2,5-6,9-10,13-15,18,20,23,26H,3-4,7-8,11-12H2,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1
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n/an/a 4n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16853
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CCc1ccccc1F |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;9.91,-15.81,;8.58,-16.58,;7.25,-15.81,;7.25,-14.27,;8.58,-13.5,;8.58,-11.96,)|
Show InChI InChI=1S/C32H31Cl2FN4O5/c33-23-16-36-17-24(34)28(23)30(41)37-21-10-5-18(6-11-21)15-26(32(43)44)38-31(42)29-20-7-12-22(13-8-20)39(29)27(40)14-9-19-3-1-2-4-25(19)35/h1-6,10-11,16-17,20,22,26,29H,7-9,12-15H2,(H,37,41)(H,38,42)(H,43,44)/t20?,22?,26-,29-/m0/s1
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n/an/a 4n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16839
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OCCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:12.14,16.17,TLB:13:12:8.7:10.11,THB:3:5:8.7:10.11,(8.58,-11.96,;9.91,-11.19,;11.25,-11.96,;12.58,-11.19,;13.91,-11.96,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)|
Show InChI InChI=1S/C26H28Cl2N4O6/c27-18-12-29-13-19(28)22(18)24(35)30-16-5-1-14(2-6-16)11-20(26(37)38)31-25(36)23-15-3-7-17(8-4-15)32(23)21(34)9-10-33/h1-2,5-6,12-13,15,17,20,23,33H,3-4,7-11H2,(H,30,35)(H,31,36)(H,37,38)/t15?,17?,20-,23-/m0/s1
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n/an/a 4n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50372991
PNG
(CHEMBL256664)
Show SMILES COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(O)=O)cc1
Show InChI InChI=1S/C21H18Cl2N4O5/c1-27-20(29)17(16(32-2)10-25-27)12-5-3-11(4-6-12)7-15(21(30)31)26-19(28)18-13(22)8-24-9-14(18)23/h3-6,8-10,15H,7H2,1-2H3,(H,26,28)(H,30,31)/t15-/m0/s1
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Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin α4β7


(Homo sapiens (Human))
BDBM50373002
PNG
(CHEMBL272966)
Show SMILES Cn1ncc(-c2ccc3OCOc3c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)c1=O
Show InChI InChI=1S/C28H21Cl2N3O6/c1-33-27(35)24(18(13-31-33)17-9-10-22-23(12-17)39-14-38-22)16-7-5-15(6-8-16)11-21(28(36)37)32-26(34)25-19(29)3-2-4-20(25)30/h2-10,12-13,21H,11,14H2,1H3,(H,32,34)(H,36,37)/t21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human integrin alpha-4-beta-7-mediated K562 cell adhesion to immobilized MAdCAM1


Bioorg Med Chem Lett 18: 1331-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.022
BindingDB Entry DOI: 10.7270/Q2TD9Z6W
More data for this
Ligand-Target Pair
Integrin alpha4beta1 (VLA-4)


(Homo sapiens (Human))
BDBM16833
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES CC(C)CCC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(O)=O |r,wU:14.16,18.19,TLB:15:14:10.9:12.13,THB:5:7:10.9:12.13,(7.83,-12.52,;9.31,-12.92,;9.71,-14.41,;10.4,-11.83,;11.89,-12.23,;12.98,-11.14,;14.47,-11.54,;12.58,-9.65,;11.25,-8.88,;11.25,-7.34,;10.76,-6.46,;10.76,-8,;9.43,-8.77,;9.91,-9.65,;12.1,-8.77,;13.43,-8,;13.43,-6.46,;14.76,-8.77,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;17.43,-8.77,;18.76,-8,;17.43,-10.31,)|
Show InChI InChI=1S/C29H34Cl2N4O5/c1-16(2)3-12-24(36)35-20-10-6-18(7-11-20)26(35)28(38)34-23(29(39)40)13-17-4-8-19(9-5-17)33-27(37)25-21(30)14-32-15-22(25)31/h4-5,8-9,14-16,18,20,23,26H,3,6-7,10-13H2,1-2H3,(H,33,37)(H,34,38)(H,39,40)/t18?,20?,23-,26-/m0/s1
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n/an/a 5n/an/an/an/a7.422



Johnson & Johnson Pharmaceutical



Assay Description
Immulon 96-well plates were coated with recombinant hVCAM-1 overnight at 4 C. Plates were washed and blocked for 1 h at room temperature in PBS-BSA....


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4


(Homo sapiens (Human))
BDBM50139087
PNG
((S)-3-{4-[(2,6-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1S(=O)(=O)c1cccs1 |wU:25.26,3.23,TLB:23:25:28.27:30.31,THB:33:32:28.27:30.31,(7.65,2.92,;6.32,2.15,;6.32,.61,;4.99,2.92,;4.99,4.48,;6.32,5.24,;7.65,4.48,;8.99,5.24,;8.99,6.78,;10.33,7.54,;11.67,6.78,;11.67,5.24,;13.01,7.56,;12.98,9.08,;14.32,9.87,;14.32,11.42,;15.67,9.1,;15.67,7.56,;17.01,6.78,;14.33,6.8,;7.65,7.54,;6.32,6.77,;3.65,2.15,;2.31,2.92,;2.31,4.48,;.98,2.15,;-.58,3.08,;-.58,4.16,;-1.42,3.34,;-1.42,1.96,;-3.06,1.09,;-2.28,2.31,;.17,1.02,;.5,-.49,;-1.04,-.41,;1.96,-.97,;-.67,-1.53,;-.49,-3.06,;-1.91,-3.69,;-2.95,-2.53,;-2.17,-1.2,)|
Show InChI InChI=1S/C27H26Cl2N4O6S2/c28-21-13-17(14-22(29)32-21)25(34)30-18-7-3-15(4-8-18)12-20(27(36)37)31-26(35)24-16-5-9-19(10-6-16)33(24)41(38,39)23-2-1-11-40-23/h1-4,7-8,11,13-14,16,19-20,24H,5-6,9-10,12H2,(H,30,34)(H,31,35)(H,36,37)/t16?,19?,20-,24-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro inhibition of binding of integrin alpha4-beta1 to immobilized VCAM-1 expressed on endothelial cell surface.


Bioorg Med Chem Lett 14: 591-6 (2004)


BindingDB Entry DOI: 10.7270/Q28S4PB9
More data for this
Ligand-Target Pair
Integrin alpha4beta7


(Homo sapiens (Human))
BDBM16858
PNG
((2S)-3-{4-[(3,5-dichloropyridine-4-)amido]phenyl}-...)
Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C2CCC(CC2)N1C(=O)CSc1ccncc1 |r,wU:25.26,3.23,TLB:23:25:27.28:31.30,THB:33:32:27.28:31.30,(18.76,-8,;17.43,-8.77,;17.43,-10.31,;16.1,-8,;16.1,-6.46,;17.43,-5.69,;17.43,-4.15,;18.76,-3.38,;20.1,-4.15,;21.43,-3.38,;22.77,-4.15,;22.77,-5.69,;24.1,-3.38,;24.13,-1.84,;22.82,-1.04,;25.48,-1.1,;26.8,-1.9,;26.77,-3.44,;25.42,-4.18,;25.38,-5.72,;20.1,-5.69,;18.76,-6.46,;14.76,-8.77,;13.43,-8,;13.43,-6.46,;12.1,-8.77,;10.76,-8,;10.76,-6.46,;11.25,-7.34,;11.25,-8.88,;9.91,-9.65,;9.43,-8.77,;12.58,-9.65,;12.58,-11.19,;13.91,-11.96,;11.25,-11.96,;11.25,-13.5,;9.91,-14.27,;8.58,-13.5,;7.25,-14.27,;7.25,-15.81,;8.58,-16.58,;9.91,-15.81,)|
Show InChI InChI=1S/C30H29Cl2N5O5S/c31-22-14-34-15-23(32)26(22)28(39)35-19-5-1-17(2-6-19)13-24(30(41)42)36-29(40)27-18-3-7-20(8-4-18)37(27)25(38)16-43-21-9-11-33-12-10-21/h1-2,5-6,9-12,14-15,18,20,24,27H,3-4,7-8,13,16H2,(H,35,39)(H,36,40)(H,41,42)/t18?,20?,24-,27-/m0/s1
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n/an/a 6n/an/an/an/an/a4



Johnson & Johnson Pharmaceutical



Assay Description
M2 anti-FLAG antibody coated 96-well plates were coated with recombinant FLAG-hMAdCAM-1 contained in Dulbecco PBS. The compounds to be tested were ad...


Bioorg Med Chem 13: 6693-702 (2005)


Article DOI: 10.1016/j.bmc.2005.07.022
BindingDB Entry DOI: 10.7270/Q2TD9VM1
More data for this
Ligand-Target Pair
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