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Compile Data Set for Download or QSAR

Found 186 hits with Last Name = 'tounge' and Initial = 'ba'   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128034
PNG
(4-[2-(5-{2-[2-(2-Amino-4-carboxy-butyrylamino)-4-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32?,33+,37+/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128033
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25?,27?,28-,29?,30?,31-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318123
PNG
((14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C32H42N4O2/c33-32-34-29-15-14-28-21-25(29)22-36(32)30(24-9-3-1-4-10-24)16-17-31(37)35(26-11-5-2-6-12-26)19-18-23-8-7-13-27(20-23)38-28/h7-8,13-15,20-21,24,26,30H,1-6,9-12,16-19,22H2,(H2,33,34)/t30-/m0/s1
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5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318133
PNG
((14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,2...)
Show SMILES NC1=Nc2cnc3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C31H41N5O2/c32-31-34-27-20-33-29-19-24(27)21-36(31)28(23-9-3-1-4-10-23)14-15-30(37)35(25-11-5-2-6-12-25)17-16-22-8-7-13-26(18-22)38-29/h7-8,13,18-20,23,25,28H,1-6,9-12,14-17,21H2,(H2,32,34)/t28-/m0/s1
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5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128035
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H60N6O8/c1-20(2)16-25(27(43)17-23(7)31(45)41-29(21(3)4)33(47)38-19-24-14-12-11-13-15-24)39-32(46)26(18-28(37)44)40-34(48)30(22(5)6)42-35(49)50-36(8,9)10/h11-15,20-23,25-27,29-30,43H,16-19H2,1-10H3,(H2,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t23?,25-,26?,27?,29?,30-/m0/s1
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5.90n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318125
PNG
((14S)-16-amino-10-cyclohexyl-14-(propan-2-yl)-2-ox...)
Show SMILES CC(C)[C@@H]1CCC(=O)N(CCc2cccc(Oc3ccc4N=C(N)N1Cc4c3)c2)C1CCCCC1 |r,t:21|
Show InChI InChI=1S/C29H38N4O2/c1-20(2)27-13-14-28(34)32(23-8-4-3-5-9-23)16-15-21-7-6-10-24(17-21)35-25-11-12-26-22(18-25)19-33(27)29(30)31-26/h6-7,10-12,17-18,20,23,27H,3-5,8-9,13-16,19H2,1-2H3,(H2,30,31)/t27-/m0/s1
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8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128038
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CC(C)C[C@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O9S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-52(11,49)50)39-35(47)31(24(5)6)42-36(48)51-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25?,27?,28-,29?,30?,31-/m0/s1
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8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318131
PNG
((14S)-16-amino-10,14-dicyclohexyl-20-fluoro-2-oxa-...)
Show SMILES NC1=Nc2cc(F)c3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C32H41FN4O2/c33-27-20-28-24-19-30(27)39-26-13-7-8-22(18-26)16-17-36(25-11-5-2-6-12-25)31(38)15-14-29(23-9-3-1-4-10-23)37(21-24)32(34)35-28/h7-8,13,18-20,23,25,29H,1-6,9-12,14-17,21H2,(H2,34,35)/t29-/m0/s1
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8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128042
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CC(C)C[C@H](NC(=O)C(CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H61N5O9S/c1-21(2)17-26(28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25)38-32(44)27(20-51(11,48)49)39-34(46)30(23(5)6)41-35(47)50-36(8,9)10/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24?,26-,27?,28?,29?,30-/m0/s1
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9.40n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM17786
PNG
((4S)-4-(2-amino-6-phenoxy-3,4-dihydroquinazolin-3-...)
Show SMILES CN(C1CCCCC1)C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N |r,c:38|
Show InChI InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)/t29-/m0/s1
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11 -45.0n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318132
PNG
((14S)-16-amino-10,14-dicyclohexyl-20-methoxy-2-oxa...)
Show SMILES COc1cc2N=C(N)N3Cc2cc1Oc1cccc(CCN(C2CCCCC2)C(=O)CC[C@H]3C2CCCCC2)c1 |r,t:5|
Show InChI InChI=1S/C33H44N4O3/c1-39-30-21-28-25-20-31(30)40-27-14-8-9-23(19-27)17-18-36(26-12-6-3-7-13-26)32(38)16-15-29(24-10-4-2-5-11-24)37(22-25)33(34)35-28/h8-9,14,19-21,24,26,29H,2-7,10-13,15-18,22H2,1H3,(H2,34,35)/t29-/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
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318124
PNG
((14S)-16-amino-14-cyclohexyl-10-(oxan-4-yl)-2-oxa-...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN(C5CCOCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C31H40N4O3/c32-31-33-28-10-9-27-20-24(28)21-35(31)29(23-6-2-1-3-7-23)11-12-30(36)34(25-14-17-37-18-15-25)16-13-22-5-4-8-26(19-22)38-27/h4-5,8-10,19-20,23,25,29H,1-3,6-7,11-18,21H2,(H2,32,33)/t29-/m0/s1
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17n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318129
PNG
(4-[(14S)-16-amino-14-cyclohexyl-11-oxo-2-oxa-10,15...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN([C@H]5CC[C@H](CC5)C(O)=O)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,wU:29.30,wD:16.15,19.22,t:1,(9.57,-14.62,;8.24,-13.86,;6.9,-14.63,;5.57,-13.86,;4.24,-14.63,;2.9,-13.86,;2.9,-12.32,;1.57,-11.53,;1.58,-10.06,;.25,-9.29,;.25,-7.75,;1.58,-6.98,;2.91,-7.74,;4.34,-6.99,;5.68,-7.8,;7.07,-7.05,;7.1,-5.51,;8.45,-4.78,;8.49,-3.25,;7.18,-2.44,;5.83,-3.17,;5.78,-4.72,;7.22,-.9,;8.58,-.16,;5.91,-.09,;8.4,-7.86,;9.75,-7.12,;8.37,-9.43,;9.68,-10.23,;9.64,-11.68,;10.91,-12.54,;10.93,-14.06,;12.26,-14.82,;13.58,-14.04,;13.57,-12.5,;12.23,-11.74,;8.23,-12.3,;6.9,-11.54,;5.57,-12.31,;4.23,-11.55,;2.92,-9.29,)|
Show InChI InChI=1S/C33H42N4O4/c34-33-35-29-14-13-28-20-25(29)21-37(33)30(23-6-2-1-3-7-23)15-16-31(38)36(26-11-9-24(10-12-26)32(39)40)18-17-22-5-4-8-27(19-22)41-28/h4-5,8,13-14,19-20,23-24,26,30H,1-3,6-7,9-12,15-18,21H2,(H2,34,35)(H,39,40)/t24-,26+,30-/m0/s1
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20n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318128
PNG
((14S)-16-amino-10-(oxan-4-yl)-14-(propan-2-yl)-2-o...)
Show SMILES CC(C)[C@@H]1CCC(=O)N(CCc2cccc(Oc3ccc4N=C(N)N1Cc4c3)c2)C1CCOCC1 |r,t:21|
Show InChI InChI=1S/C28H36N4O3/c1-19(2)26-8-9-27(33)31(22-11-14-34-15-12-22)13-10-20-4-3-5-23(16-20)35-24-6-7-25-21(17-24)18-32(26)28(29)30-25/h3-7,16-17,19,22,26H,8-15,18H2,1-2H3,(H2,29,30)/t26-/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
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50273022
PNG
(1-(2,3-dimethylphenyl)-N-(3-oxo-3,4-dihydro-2H-ben...)
Show SMILES Cc1cccc(N2CCC(CC2)C(=O)Nc2ccc3OCC(=O)Nc3c2)c1C
Show InChI InChI=1S/C22H25N3O3/c1-14-4-3-5-19(15(14)2)25-10-8-16(9-11-25)22(27)23-17-6-7-20-18(12-17)24-21(26)13-28-20/h3-7,12,16H,8-11,13H2,1-2H3,(H,23,27)(H,24,26)
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28n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM17785
PNG
(2-aminoquinazoline, 3 | 4-(2-amino-6-phenoxy-3,4-d...)
Show SMILES CN(C1CCCCC1)C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N |c:38|
Show InChI InChI=1S/C31H42N4O2/c1-34(25-13-7-3-8-14-25)30(36)20-19-29(23-11-5-2-6-12-23)35-22-24-21-27(17-18-28(24)33-31(35)32)37-26-15-9-4-10-16-26/h4,9-10,15-18,21,23,25,29H,2-3,5-8,11-14,19-20,22H2,1H3,(H2,32,33)
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30 -42.5n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318127
PNG
((15S)-17-amino-11,15-dicyclohexyl-2-oxa-11,16,18-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C33H44N4O2/c34-33-35-30-17-16-29-22-26(30)23-37(33)31(25-11-3-1-4-12-25)18-19-32(38)36(27-13-5-2-6-14-27)20-8-10-24-9-7-15-28(21-24)39-29/h7,9,15-17,21-22,25,27,31H,1-6,8,10-14,18-20,23H2,(H2,34,35)/t31-/m0/s1
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31n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50273058
PNG
(CHEMBL457186 | N-(3-oxo-3,4-dihydro-2H-benzo[b][1,...)
Show SMILES Fc1cc(cc(F)c1F)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C20H18F3N3O3/c21-14-8-13(9-15(22)19(14)23)26-5-3-11(4-6-26)20(28)24-12-1-2-17-16(7-12)25-18(27)10-29-17/h1-2,7-9,11H,3-6,10H2,(H,24,28)(H,25,27)
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49n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128032
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-2-methyl-propy...)
Show SMILES CSCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H61N5O7S/c1-21(2)17-26(38-32(44)27(20-49-11)39-34(46)30(23(5)6)41-35(47)48-36(8,9)10)28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24?,26-,27?,28?,29?,30-/m0/s1
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50n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50273024
PNG
(1-(3,4-difluorophenyl)-N-(3-oxo-3,4-dihydro-2H-ben...)
Show SMILES Fc1ccc(cc1F)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C20H19F2N3O3/c21-15-3-2-14(10-16(15)22)25-7-5-12(6-8-25)20(27)23-13-1-4-18-17(9-13)24-19(26)11-28-18/h1-4,9-10,12H,5-8,11H2,(H,23,27)(H,24,26)
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56n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128040
PNG
(((S)-1-{1-[(S)-4-(1-Benzylcarbamoyl-ethylcarbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)C(CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H56N6O8/c1-19(2)15-24(26(41)16-21(5)29(43)37-22(6)30(44)36-18-23-13-11-10-12-14-23)38-31(45)25(17-27(35)42)39-32(46)28(20(3)4)40-33(47)48-34(7,8)9/h10-14,19-22,24-26,28,41H,15-18H2,1-9H3,(H2,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)(H,40,47)/t21?,22?,24-,25?,26?,28-/m0/s1
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61n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272980
PNG
(CHEMBL455958 | N-(3-oxo-3,4-dihydro-2H-benzo[b][1,...)
Show SMILES Cc1ccccc1N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C21H23N3O3/c1-14-4-2-3-5-18(14)24-10-8-15(9-11-24)21(26)22-16-6-7-19-17(12-16)23-20(25)13-27-19/h2-7,12,15H,8-11,13H2,1H3,(H,22,26)(H,23,25)
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61n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272856
PNG
(CHEMBL497485 | N-(3-oxo-3,4-dihydro-2H-benzo[b][1,...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C21H20F3N3O3/c22-21(23,24)14-2-1-3-16(10-14)27-8-6-13(7-9-27)20(29)25-15-4-5-18-17(11-15)26-19(28)12-30-18/h1-5,10-11,13H,6-9,12H2,(H,25,29)(H,26,28)
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65n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272979
PNG
(CHEMBL509968 | N-(3-oxo-3,4-dihydro-2H-benzo[b][1,...)
Show SMILES FC(F)(F)c1ccccc1N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C21H20F3N3O3/c22-21(23,24)15-3-1-2-4-17(15)27-9-7-13(8-10-27)20(29)25-14-5-6-18-16(11-14)26-19(28)12-30-18/h1-6,11,13H,7-10,12H2,(H,25,29)(H,26,28)
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68n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272900
PNG
(1-(2-bromophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b]...)
Show SMILES Brc1ccccc1N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C20H20BrN3O3/c21-15-3-1-2-4-17(15)24-9-7-13(8-10-24)20(26)22-14-5-6-18-16(11-14)23-19(25)12-27-18/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25)
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71n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272982
PNG
(1-(2-isopropylphenyl)-N-(3-oxo-3,4-dihydro-2H-benz...)
Show SMILES CC(C)c1ccccc1N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C23H27N3O3/c1-15(2)18-5-3-4-6-20(18)26-11-9-16(10-12-26)23(28)24-17-7-8-21-19(13-17)25-22(27)14-29-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,24,28)(H,25,27)
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78n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272983
PNG
(1-(2-bromo-3-fluorophenyl)-N-(3-oxo-3,4-dihydro-2H...)
Show SMILES Fc1cccc(N2CCC(CC2)C(=O)Nc2ccc3OCC(=O)Nc3c2)c1Br
Show InChI InChI=1S/C20H19BrFN3O3/c21-19-14(22)2-1-3-16(19)25-8-6-12(7-9-25)20(27)23-13-4-5-17-15(10-13)24-18(26)11-28-17/h1-5,10,12H,6-9,11H2,(H,23,27)(H,24,26)
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81n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272858
PNG
(1-(3-fluorophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b...)
Show SMILES Fc1cccc(c1)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C20H20FN3O3/c21-14-2-1-3-16(10-14)24-8-6-13(7-9-24)20(26)22-15-4-5-18-17(11-15)23-19(25)12-27-18/h1-5,10-11,13H,6-9,12H2,(H,22,26)(H,23,25)
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84n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272899
PNG
(1-(2-chlorophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b...)
Show SMILES Clc1ccccc1N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C20H20ClN3O3/c21-15-3-1-2-4-17(15)24-9-7-13(8-10-24)20(26)22-14-5-6-18-16(11-14)23-19(25)12-27-18/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25)
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93n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272859
PNG
(1-(3-chlorophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b...)
Show SMILES Clc1cccc(c1)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C20H20ClN3O3/c21-14-2-1-3-16(10-14)24-8-6-13(7-9-24)20(26)22-15-4-5-18-17(11-15)23-19(25)12-27-18/h1-5,10-11,13H,6-9,12H2,(H,22,26)(H,23,25)
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97n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50273021
PNG
(1-(3-chloro-2-methylphenyl)-N-(3-oxo-3,4-dihydro-2...)
Show SMILES Cc1c(Cl)cccc1N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C21H22ClN3O3/c1-13-16(22)3-2-4-18(13)25-9-7-14(8-10-25)21(27)23-15-5-6-19-17(11-15)24-20(26)12-28-19/h2-6,11,14H,7-10,12H2,1H3,(H,23,27)(H,24,26)
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100n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272981
PNG
(1-(2-ethylphenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b]...)
Show SMILES CCc1ccccc1N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C22H25N3O3/c1-2-15-5-3-4-6-19(15)25-11-9-16(10-12-25)22(27)23-17-7-8-20-18(13-17)24-21(26)14-28-20/h3-8,13,16H,2,9-12,14H2,1H3,(H,23,27)(H,24,26)
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125n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50273057
PNG
(1-(3,5-difluorophenyl)-N-(3-oxo-3,4-dihydro-2H-ben...)
Show SMILES Fc1cc(F)cc(c1)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C20H19F2N3O3/c21-13-7-14(22)9-16(8-13)25-5-3-12(4-6-25)20(27)23-15-1-2-18-17(10-15)24-19(26)11-28-18/h1-2,7-10,12H,3-6,11H2,(H,23,27)(H,24,26)
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137n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50273023
PNG
(1-(4-tert-butylphenyl)-N-(3-oxo-3,4-dihydro-2H-ben...)
Show SMILES CC(C)(C)c1ccc(cc1)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C24H29N3O3/c1-24(2,3)17-4-7-19(8-5-17)27-12-10-16(11-13-27)23(29)25-18-6-9-21-20(14-18)26-22(28)15-30-21/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,29)(H,26,28)
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142n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM17784
PNG
(2-aminoquinazoline, 2 | 3-[(2-amino-6-phenoxy-3,4-...)
Show SMILES CN(C1CCCCC1)C(=O)c1cccc(CN2Cc3cc(Oc4ccccc4)ccc3N=C2N)c1 |c:34|
Show InChI InChI=1S/C29H32N4O2/c1-32(24-11-4-2-5-12-24)28(34)22-10-8-9-21(17-22)19-33-20-23-18-26(15-16-27(23)31-29(33)30)35-25-13-6-3-7-14-25/h3,6-10,13-18,24H,2,4-5,11-12,19-20H2,1H3,(H2,30,31)
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158 -38.4n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318126
PNG
((15R)-17-amino-11,15-dicyclohexyl-2-oxa-11,16,18-t...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCCN(C5CCCCC5)C(=O)CC[C@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C33H44N4O2/c34-33-35-30-17-16-29-22-26(30)23-37(33)31(25-11-3-1-4-12-25)18-19-32(38)36(27-13-5-2-6-14-27)20-8-10-24-9-7-15-28(21-24)39-29/h7,9,15-17,21-22,25,27,31H,1-6,8,10-14,18-20,23H2,(H2,34,35)/t31-/m1/s1
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186n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272897
PNG
(CHEMBL455926 | N-(3-oxo-3,4-dihydro-2H-benzo[b][1,...)
Show SMILES Cc1cccc(c1)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C21H23N3O3/c1-14-3-2-4-17(11-14)24-9-7-15(8-10-24)21(26)22-16-5-6-19-18(12-16)23-20(25)13-27-19/h2-6,11-12,15H,7-10,13H2,1H3,(H,22,26)(H,23,25)
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225n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50273025
PNG
(1-(3,4-dimethylphenyl)-N-(3-oxo-3,4-dihydro-2H-ben...)
Show SMILES Cc1ccc(cc1C)N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C22H25N3O3/c1-14-3-5-18(11-15(14)2)25-9-7-16(8-10-25)22(27)23-17-4-6-20-19(12-17)24-21(26)13-28-20/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,23,27)(H,24,26)
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314n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM17783
PNG
(2-aminoquinazoline, 1 | 3-(2-amino-6-benzoyl-3,4-d...)
Show SMILES CN(C1CCCCC1)C(=O)CCN1Cc2cc(ccc2N=C1N)C(=O)c1ccccc1 |c:22|
Show InChI InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)
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900 -34.2n/an/an/an/an/a5.022



Johnson & Johnson Pharmaceutical



Assay Description
BACE-1 activity was measured at pH 5 using the FS1 FRET substrate. Compounds were preincubated with recombinant BACE-1 for 20 min before adding subst...


J Med Chem 50: 4261-4 (2007)


Article DOI: 10.1021/jm0705408
BindingDB Entry DOI: 10.7270/Q24M92T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318130
PNG
(4-[(14S)-16-amino-14-cyclohexyl-11-oxo-2-oxa-10,15...)
Show SMILES NC1=Nc2ccc3Oc4cccc(CCN([C@H]5CC[C@@H](CC5)C(O)=O)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,wU:29.30,19.22,wD:16.15,t:1,(5.63,-16.54,;4.29,-15.78,;2.95,-16.55,;1.62,-15.78,;.29,-16.55,;-1.05,-15.78,;-1.04,-14.24,;-2.38,-13.45,;-2.37,-11.98,;-3.7,-11.21,;-3.7,-9.67,;-2.37,-8.9,;-1.04,-9.66,;.39,-8.91,;1.74,-9.72,;3.12,-8.97,;3.15,-7.43,;4.51,-6.7,;4.54,-5.17,;3.23,-4.36,;1.88,-5.09,;1.84,-6.64,;3.27,-2.82,;4.63,-2.08,;1.96,-2.01,;4.45,-9.78,;5.8,-9.04,;4.42,-11.35,;5.73,-12.15,;5.69,-13.6,;6.96,-14.46,;6.98,-15.99,;8.31,-16.74,;9.63,-15.96,;9.62,-14.42,;8.28,-13.66,;4.29,-14.23,;2.95,-13.46,;1.62,-14.23,;.28,-13.47,;-1.03,-11.21,)|
Show InChI InChI=1S/C33H42N4O4/c34-33-35-29-14-13-28-20-25(29)21-37(33)30(23-6-2-1-3-7-23)15-16-31(38)36(26-11-9-24(10-12-26)32(39)40)18-17-22-5-4-8-27(19-22)41-28/h4-5,8,13-14,19-20,23-24,26,30H,1-3,6-7,9-12,15-18,21H2,(H2,34,35)(H,39,40)/t24-,26-,30-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128037
PNG
(CHEMBL302833 | {1-[4-(1-Benzylcarbamoyl-2-methyl-p...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H52N4O8S/c1-19(2)15-23(33-28(38)24(18-44(9,41)42)34-30(40)43-31(6,7)8)25(36)16-21(5)27(37)35-26(20(3)4)29(39)32-17-22-13-11-10-12-14-22/h10-14,19-21,23-26,36H,15-18H2,1-9H3,(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t21?,23-,24-,25?,26?/m0/s1
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1.13E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50272898
PNG
(1-(2-fluorophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b...)
Show SMILES Fc1ccccc1N1CCC(CC1)C(=O)Nc1ccc2OCC(=O)Nc2c1
Show InChI InChI=1S/C20H20FN3O3/c21-15-3-1-2-4-17(15)24-9-7-13(8-10-24)20(26)22-14-5-6-18-16(11-14)23-19(25)12-27-18/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25)
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1.47E+3n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]RTX from human TRPV1 receptor expressed in HEK293 cell membrane


Bioorg Med Chem Lett 18: 4569-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.035
BindingDB Entry DOI: 10.7270/Q2154GV5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128044
PNG
(CHEMBL305381 | {1-[4-(1-Benzylcarbamoyl-2-methyl-p...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C31H51N5O7/c1-18(2)14-22(34-28(40)23(16-25(32)38)35-30(42)43-31(6,7)8)24(37)15-20(5)27(39)36-26(19(3)4)29(41)33-17-21-12-10-9-11-13-21/h9-13,18-20,22-24,26,37H,14-17H2,1-8H3,(H2,32,38)(H,33,41)(H,34,40)(H,35,42)(H,36,39)/t20?,22-,23-,24?,26?/m0/s1
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3.13E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128039
PNG
(CHEMBL66595 | {1-[(S)-4-(1-Benzylcarbamoyl-2-methy...)
Show SMILES CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C32H54N4O6S/c1-20(2)17-25(34-29(39)24(15-16-43-9)35-31(41)42-32(6,7)8)26(37)18-22(5)28(38)36-27(21(3)4)30(40)33-19-23-13-11-10-12-14-23/h10-14,20-22,24-27,37H,15-19H2,1-9H3,(H,33,40)(H,34,39)(H,35,41)(H,36,38)/t22?,24?,25-,26?,27?/m0/s1
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5.81E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128041
PNG
((1-{1-[4-(1-Benzylcarbamoyl-2-methyl-propylcarbamo...)
Show SMILES CSCCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(CC(C)C)C(=O)NC(C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H69N5O7S/c1-24(2)20-29(35(47)44-33(26(5)6)37(49)41-23-28-16-14-13-15-17-28)22-32(46)31(21-25(3)4)43-36(48)30(18-19-53-12)42-38(50)34(27(7)8)45-39(51)52-40(9,10)11/h13-17,24-27,29-34,46H,18-23H2,1-12H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,45,51)/t29?,30?,31-,32?,33?,34-/m0/s1
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1.05E+4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128036
PNG
(CHEMBL431917 | {1-[4-(1-Benzylcarbamoyl-ethylcarba...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H47N5O7/c1-17(2)13-21(33-27(39)22(15-24(30)36)34-28(40)41-29(5,6)7)23(35)14-18(3)25(37)32-19(4)26(38)31-16-20-11-9-8-10-12-20/h8-12,17-19,21-23,35H,13-16H2,1-7H3,(H2,30,36)(H,31,38)(H,32,37)(H,33,39)(H,34,40)/t18?,19?,21-,22-,23?/m0/s1
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2.24E+4n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50104600
PNG
((S)-3-{[(R)-1-(3-Piperidin-4-yl-propionyl)-piperid...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)c1cccnc1
Show InChI InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
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Article
PubMed
n/an/a 0.150n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153559
PNG
(3-(2-Methyl-pyrimidin-5-yl)-4-[1-(3-5,6,7,8-tetrah...)
Show SMILES Cc1ncc(cn1)C(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)CC(O)=O
Show InChI InChI=1S/C25H33N5O3/c1-17-27-15-21(16-28-17)20(14-24(32)33)13-18-8-11-30(12-9-18)23(31)7-6-22-5-4-19-3-2-10-26-25(19)29-22/h4-5,15-16,18,20H,2-3,6-14H2,1H3,(H,26,29)(H,32,33)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50153566
PNG
(3-Pyridin-3-yl-4-[1-(3-5,6,7,8-tetrahydro-[1,8]nap...)
Show SMILES OC(=O)CC(CC1CCN(CC1)C(=O)CCc1ccc2CCCNc2n1)c1cccnc1
Show InChI InChI=1S/C25H32N4O3/c30-23(8-7-22-6-5-19-3-2-12-27-25(19)28-22)29-13-9-18(10-14-29)15-21(16-24(31)32)20-4-1-11-26-17-20/h1,4-6,11,17-18,21H,2-3,7-10,12-16H2,(H,27,28)(H,31,32)
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.800n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human vitronectin binding to immobilized Alpha v beta-3


Bioorg Med Chem Lett 14: 5227-32 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.061
BindingDB Entry DOI: 10.7270/Q2TH8M5Z
More data for this
Ligand-Target Pair
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