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Compile Data Set for Download or QSAR

Found 402 hits with Last Name = 'berry' and Initial = 'c'   
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
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50283607
PNG
(7-(2-Mercaptomethyl-3-phenyl-propionylamino)-hepta...)
Show SMILES OC(=O)CCCCCCNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C17H25NO3S/c19-16(20)10-6-1-2-7-11-18-17(21)15(13-22)12-14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2,(H,18,21)(H,19,20)
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26n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against neutral endopeptidase 24.11 (NEP) in rat kidney cortex membrane


Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027081
PNG
(CHEMBL3335555)
Show SMILES Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H23NO2/c21-18-9-6-17(7-10-18)14-20-12-13-22-19(15-20)11-8-16-4-2-1-3-5-16/h1-7,9-10,19,21H,8,11-15H2/t19-/s2
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28n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027083
PNG
(CHEMBL3335556)
Show SMILES Clc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/s2
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36n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027078
PNG
(CHEMBL3335538)
Show SMILES FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C20H22F3NO2/c21-20(22,23)26-18-9-7-17(8-10-18)14-24-12-13-25-19(15-24)11-6-16-4-2-1-3-5-16/h1-5,7-10,19H,6,11-15H2
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43n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027079
PNG
(CHEMBL3335539)
Show SMILES COc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C20H25NO2/c1-22-19-10-8-18(9-11-19)15-21-13-14-23-20(16-21)12-7-17-5-3-2-4-6-17/h2-6,8-11,20H,7,12-16H2,1H3
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46n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027080
PNG
(CHEMBL3335554)
Show SMILES FC(F)(F)Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C20H22F3NO2/c21-20(22,23)26-18-9-7-17(8-10-18)14-24-12-13-25-19(15-24)11-6-16-4-2-1-3-5-16/h1-5,7-10,19H,6,11-15H2/t19-/s2
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65n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027074
PNG
(CHEMBL3335537)
Show SMILES C(Cc1ccccc1)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 |r|
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/t17-/s2
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70n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027092
PNG
(CHEMBL3335540)
Show SMILES Clc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2
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81n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027187
PNG
(CHEMBL3335542)
Show SMILES FC(F)(F)Oc1cccc(CN2CCOC(CCc3ccccc3)C2)c1
Show InChI InChI=1/C20H22F3NO2/c21-20(22,23)26-18-8-4-7-17(13-18)14-24-11-12-25-19(15-24)10-9-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2
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110n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027072
PNG
(CHEMBL3335535)
Show SMILES C(Cc1ccccc1)C1CN(Cc2nc3ccccc3[nH]2)CCO1
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)
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140n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027257
PNG
(CHEMBL3335543)
Show SMILES Fc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C19H22FNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2
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320n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027258
PNG
(CHEMBL3335544)
Show SMILES C(Cc1ccccc1)C1CN(Cc2ccccc2)CCO1
Show InChI InChI=1/C19H23NO/c1-3-7-17(8-4-1)11-12-19-16-20(13-14-21-19)15-18-9-5-2-6-10-18/h1-10,19H,11-16H2
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410n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027182
PNG
(CHEMBL3335541)
Show SMILES Cc1ccccc1CN1CCOC(CCc2ccccc2)C1
Show InChI InChI=1/C20H25NO/c1-17-7-5-6-10-19(17)15-21-13-14-22-20(16-21)12-11-18-8-3-2-4-9-18/h2-10,20H,11-16H2,1H3
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1.02E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027261
PNG
(CHEMBL3335545)
Show SMILES Fc1cccc(F)c1CN1CCOC(CCc2ccccc2)C1
Show InChI InChI=1/C19H21F2NO/c20-18-7-4-8-19(21)17(18)14-22-11-12-23-16(13-22)10-9-15-5-2-1-3-6-15/h1-8,16H,9-14H2
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1.07E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50344448
PNG
(2-(1-(4-chlorobenzyl)-1H-benzo[d]imidazol-2-ylthio...)
Show SMILES CCN(CC)c1ccc(\C=N\NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C27H28ClN5OS/c1-3-32(4-2)23-15-11-20(12-16-23)17-29-31-26(34)19-35-27-30-24-7-5-6-8-25(24)33(27)18-21-9-13-22(28)14-10-21/h5-17H,3-4,18-19H2,1-2H3,(H,31,34)/b29-17+
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1.20E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50344444
PNG
(3-amino-4-(4-(benzyloxy)-3-methoxyphenyl)-N-(5-chl...)
Show SMILES COc1ccc(Cl)cc1NC(=O)c1sc2nc(cc(-c3ccc(OCc4ccccc4)c(OC)c3)c2c1N)-c1ccccc1
Show InChI InChI=1S/C35H28ClN3O4S/c1-41-28-16-14-24(36)18-27(28)38-34(40)33-32(37)31-25(19-26(39-35(31)44-33)22-11-7-4-8-12-22)23-13-15-29(30(17-23)42-2)43-20-21-9-5-3-6-10-21/h3-19H,20,37H2,1-2H3,(H,38,40)
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1.60E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50344447
PNG
(CHEMBL1780016 | methyl-5-(diethylcarbamoyl)-4-meth...)
Show SMILES CCN(CC)C(=O)c1sc(NC(=O)c2cc(nc3ccccc23)-c2cccc(C)c2)c(C(=O)OC)c1C
Show InChI InChI=1S/C29H29N3O4S/c1-6-32(7-2)28(34)25-18(4)24(29(35)36-5)27(37-25)31-26(33)21-16-23(19-12-10-11-17(3)15-19)30-22-14-9-8-13-20(21)22/h8-16H,6-7H2,1-5H3,(H,31,33)
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2.00E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50027080
PNG
(CHEMBL3335554)
Show SMILES FC(F)(F)Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C20H22F3NO2/c21-20(22,23)26-18-9-7-17(8-10-18)14-24-12-13-25-19(15-24)11-6-16-4-2-1-3-5-16/h1-5,7-10,19H,6,11-15H2/t19-/s2
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2.77E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50027078
PNG
(CHEMBL3335538)
Show SMILES FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C20H22F3NO2/c21-20(22,23)26-18-9-7-17(8-10-18)14-24-12-13-25-19(15-24)11-6-16-4-2-1-3-5-16/h1-5,7-10,19H,6,11-15H2
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2.77E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50027079
PNG
(CHEMBL3335539)
Show SMILES COc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C20H25NO2/c1-22-19-10-8-18(9-11-19)15-21-13-14-23-20(16-21)12-7-17-5-3-2-4-6-17/h2-6,8-11,20H,7,12-16H2,1H3
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2.77E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50027081
PNG
(CHEMBL3335555)
Show SMILES Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C19H23NO2/c21-18-9-6-17(7-10-18)14-20-12-13-22-19(15-20)11-8-16-4-2-1-3-5-16/h1-7,9-10,19,21H,8,11-15H2/t19-/s2
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2.77E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50344449
PNG
(CHEMBL1780018 | ethyl 4-(5-(4-tert-butylbenzyliden...)
Show SMILES CCOC(=O)c1ccc(cc1)\N=C1/S\C(=C/c2ccc(cc2)C(C)(C)C)C(=O)N1c1ccc(cc1)C(=O)OCC
Show InChI InChI=1S/C32H32N2O5S/c1-6-38-29(36)22-10-16-25(17-11-22)33-31-34(26-18-12-23(13-19-26)30(37)39-7-2)28(35)27(40-31)20-21-8-14-24(15-9-21)32(3,4)5/h8-20H,6-7H2,1-5H3/b27-20-,33-31-
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4.00E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50344450
PNG
(1-(benzo[d][1,3]dioxol-5-ylmethyl)-1-((8-methyl-2-...)
Show SMILES Cc1ccc(NC(=S)N(Cc2ccc3OCOc3c2)Cc2cc3cccc(C)c3[nH]c2=O)cc1
Show InChI InChI=1S/C27H25N3O3S/c1-17-6-9-22(10-7-17)28-27(34)30(14-19-8-11-23-24(12-19)33-16-32-23)15-21-13-20-5-3-4-18(2)25(20)29-26(21)31/h3-13H,14-16H2,1-2H3,(H,28,34)(H,29,31)
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4.60E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50027078
PNG
(CHEMBL3335538)
Show SMILES FC(F)(F)Oc1ccc(CN2CCOC(CCc3ccccc3)C2)cc1
Show InChI InChI=1/C20H22F3NO2/c21-20(22,23)26-18-9-7-17(8-10-18)14-24-12-13-25-19(15-24)11-6-16-4-2-1-3-5-16/h1-5,7-10,19H,6,11-15H2
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5.50E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D2L receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50027080
PNG
(CHEMBL3335554)
Show SMILES FC(F)(F)Oc1ccc(CN2CCO[C@H](CCc3ccccc3)C2)cc1 |r|
Show InChI InChI=1/C20H22F3NO2/c21-20(22,23)26-18-9-7-17(8-10-18)14-24-12-13-25-19(15-24)11-6-16-4-2-1-3-5-16/h1-5,7-10,19H,6,11-15H2/t19-/s2
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5.50E+3n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D2L receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50344446
PNG
(CHEMBL1699130 | dimethyl-4,4'-(ethane-1,2-diylbis(...)
Show SMILES COC(=O)CCC(=O)N(CCN(Cc1ccccc1)C(=O)CCC(=O)OC)Cc1ccccc1
Show InChI InChI=1S/C26H32N2O6/c1-33-25(31)15-13-23(29)27(19-21-9-5-3-6-10-21)17-18-28(20-22-11-7-4-8-12-22)24(30)14-16-26(32)34-2/h3-12H,13-20H2,1-2H3
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7.00E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50344445
PNG
(CHEMBL1780014 | N-(3-(1-(2-(2-(3-butoxyphenyl)quin...)
Show SMILES CCCCOc1cccc(c1)-c1cc(C(=O)NN=C(C)c2cccc(NC(=O)C(C)(C)C)c2)c2ccccc2n1 |w:17.17|
Show InChI InChI=1S/C33H36N4O3/c1-6-7-18-40-26-15-11-13-24(20-26)30-21-28(27-16-8-9-17-29(27)35-30)31(38)37-36-22(2)23-12-10-14-25(19-23)34-32(39)33(3,4)5/h8-17,19-21H,6-7,18H2,1-5H3,(H,34,39)(H,37,38)
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8.00E+3n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50344451
PNG
((S)-N5-(1-(1H-indol-3-yl)-2-(isopentylamino)-2-oxo...)
Show SMILES CC(C)CCNC(=O)[C@@H](N(C(=O)c1snc(C(N)=O)c1N)c1ccc2OCOc2c1)c1c[nH]c2ccccc12 |r|
Show InChI InChI=1S/C27H28N6O5S/c1-14(2)9-10-30-26(35)23(17-12-31-18-6-4-3-5-16(17)18)33(15-7-8-19-20(11-15)38-13-37-19)27(36)24-21(28)22(25(29)34)32-39-24/h3-8,11-12,14,23,31H,9-10,13,28H2,1-2H3,(H2,29,34)(H,30,35)/t23-/m0/s1
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1.06E+4n/an/an/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay


Bioorg Med Chem Lett 21: 3335-41 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.015
BindingDB Entry DOI: 10.7270/Q24J0FFK
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50027072
PNG
(CHEMBL3335535)
Show SMILES C(Cc1ccccc1)C1CN(Cc2nc3ccccc3[nH]2)CCO1
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)
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1.08E+4n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50027074
PNG
(CHEMBL3335537)
Show SMILES C(Cc1ccccc1)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 |r|
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/t17-/s2
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1.57E+4n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50027077
PNG
(CHEMBL3335536)
Show SMILES C(Cc1ccccc1)[C@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 |r|
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/t17-/s2
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2.59E+4n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D3 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50027077
PNG
(CHEMBL3335536)
Show SMILES C(Cc1ccccc1)[C@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 |r|
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/t17-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D1 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50027074
PNG
(CHEMBL3335537)
Show SMILES C(Cc1ccccc1)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 |r|
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/t17-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D1 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50027072
PNG
(CHEMBL3335535)
Show SMILES C(Cc1ccccc1)C1CN(Cc2nc3ccccc3[nH]2)CCO1
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)
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>1.00E+5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D2 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50027072
PNG
(CHEMBL3335535)
Show SMILES C(Cc1ccccc1)C1CN(Cc2nc3ccccc3[nH]2)CCO1
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)
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>1.00E+5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D1 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Dopamine receptors; D2 & D4


(Homo sapiens (Human))
BDBM50027077
PNG
(CHEMBL3335536)
Show SMILES C(Cc1ccccc1)[C@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 |r|
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/t17-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D4 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50027074
PNG
(CHEMBL3335537)
Show SMILES C(Cc1ccccc1)[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 |r|
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/t17-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D2 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50027077
PNG
(CHEMBL3335536)
Show SMILES C(Cc1ccccc1)[C@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 |r|
Show InChI InChI=1/C20H23N3O/c1-2-6-16(7-3-1)10-11-17-14-23(12-13-24-17)15-20-21-18-8-4-5-9-19(18)22-20/h1-9,17H,10-15H2,(H,21,22)/t17-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL


Assay Description
Inhibition of human dopamine D2 receptor


ACS Med Chem Lett 5: 1060-4 (2014)


Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50034841
PNG
((S)-5-Biphenyl-4-yl-4-(2-carboxy-ethylcarbamoyl)-p...)
Show SMILES OC(=O)CCNC(=O)[C@@H](CCC(O)=O)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H23NO5/c23-19(24)11-10-18(21(27)22-13-12-20(25)26)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,22,27)(H,23,24)(H,25,26)/t18-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50034846
PNG
((2R,4R)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamin...)
Show SMILES C[C@H](C[C@H](Cc1ccc(cc1)-c1ccccc1)NC(=O)CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19-/m1/s1
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n/an/a 0.740n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50042828
PNG
(4-Hydroxy-1-(9-mercaptomethyl-10-oxo-azecane-2-car...)
Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)C1CCCCCCC(CS)C(=O)N1)C(O)=O
Show InChI InChI=1S/C16H26N2O5S/c19-11-7-13(16(22)23)18(8-11)15(21)12-6-4-2-1-3-5-10(9-24)14(20)17-12/h10-13,19,24H,1-9H2,(H,17,20)(H,22,23)/t10?,11-,12?,13+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibition of NEP 24.11 from rat kidney


J Med Chem 36: 3821-8 (1994)


BindingDB Entry DOI: 10.7270/Q2ZS2X5D
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50034851
PNG
(3-[(S)-3-Biphenyl-4-yl-2-(phosphonomethyl-amino)-p...)
Show SMILES OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NCP(O)(O)=O
Show InChI InChI=1S/C19H23N2O6P/c22-18(23)10-11-20-19(24)17(21-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H,20,24)(H,22,23)(H2,25,26,27)/t17-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50064106
PNG
(CGS-26303 | CHEMBL290698 | {[(R)-2-Biphenyl-4-yl-1...)
Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)c1nnn[nH]1
Show InChI InChI=1S/C16H18N5O3P/c22-25(23,24)11-17-15(16-18-20-21-19-16)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,17H,10-11H2,(H2,22,23,24)(H,18,19,20,21)/t15-/m0/s1
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n/an/a 0.930n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


Bioorg Med Chem Lett 5: 145-150 (1995)


Article DOI: 10.1016/0960-894X(94)00474-T
BindingDB Entry DOI: 10.7270/Q2G160SW
More data for this
Ligand-Target Pair
Angiotensin-Converting Enzyme 2


(Homo sapiens (Human))
BDBM50017129
PNG
((S)-1-((S)-2-((R)-1-ethoxy-1-oxo-4-phenylbutan-2-y...)
Show SMILES CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 4: 2673-2676 (1994)


Article DOI: 10.1016/S0960-894X(01)80694-6
BindingDB Entry DOI: 10.7270/Q2X34XXT
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50048318
PNG
((S)-2-{[1-((S)-2-Mercapto-3-methyl-butyrylamino)-c...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](CCc1ccccc1)C(O)=O
Show InChI InChI=1S/C21H30N2O4S/c1-14(2)17(28)18(24)23-21(12-6-7-13-21)20(27)22-16(19(25)26)11-10-15-8-4-3-5-9-15/h3-5,8-9,14,16-17,28H,6-7,10-13H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t16-,17-/m0/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Evaluation of in vitro inhibitory activity against Neutral endopeptidase


J Med Chem 38: 5023-30 (1996)


BindingDB Entry DOI: 10.7270/Q26D5TMH
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50285328
PNG
(CHEMBL285747 | {[(S)-2-Biphenyl-4-yl-1-(1H-tetrazo...)
Show SMILES OP(O)(=O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)Nc1nnn[nH]1
Show InChI InChI=1S/C17H19N6O4P/c24-16(19-17-20-22-23-21-17)15(18-11-28(25,26)27)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,15,18H,10-11H2,(H2,25,26,27)(H2,19,20,21,22,23,24)/t15-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


Bioorg Med Chem Lett 5: 145-150 (1995)


Article DOI: 10.1016/0960-894X(94)00474-T
BindingDB Entry DOI: 10.7270/Q2G160SW
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50285340
PNG
(CHEMBL290285 | {[(S)-2-(2-Methoxy-biphenyl-4-yl)-1...)
Show SMILES COc1cc(C[C@H](NCP(O)(O)=O)c2nnn[nH]2)ccc1-c1ccccc1
Show InChI InChI=1S/C17H20N5O4P/c1-26-16-10-12(7-8-14(16)13-5-3-2-4-6-13)9-15(17-19-21-22-20-17)18-11-27(23,24)25/h2-8,10,15,18H,9,11H2,1H3,(H2,23,24,25)(H,19,20,21,22)/t15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against neutral endopeptidase (NEP)


Bioorg Med Chem Lett 5: 145-150 (1995)


Article DOI: 10.1016/0960-894X(94)00474-T
BindingDB Entry DOI: 10.7270/Q2G160SW
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM21641
PNG
(2-(2-benzyl-3-sulfanylpropanamido)acetic acid | CH...)
Show SMILES OC(=O)CNC(=O)C(CS)Cc1ccccc1
Show InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate


J Med Chem 38: 1689-700 (1995)


BindingDB Entry DOI: 10.7270/Q2Z89BD0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50048320
PNG
((S)-2-{[1-((S)-2-Mercapto-3-methyl-butyrylamino)-c...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1cccs1)C(O)=O
Show InChI InChI=1S/C18H26N2O4S2/c1-11(2)14(25)15(21)20-18(7-3-4-8-18)17(24)19-13(16(22)23)10-12-6-5-9-26-12/h5-6,9,11,13-14,25H,3-4,7-8,10H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/t13-,14-/m0/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Evaluation of in vitro inhibitory activity against Neutral endopeptidase


J Med Chem 38: 5023-30 (1996)


BindingDB Entry DOI: 10.7270/Q26D5TMH
More data for this
Ligand-Target Pair
Neutral Endopeptidase (NEP)


(Rattus norvegicus (Rat))
BDBM50048312
PNG
((S)-3-(4-Hydroxy-phenyl)-2-{[1-((S)-2-mercapto-3-m...)
Show SMILES CC(C)[C@H](S)C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-12(2)16(28)17(24)22-20(9-3-4-10-20)19(27)21-15(18(25)26)11-13-5-7-14(23)8-6-13/h5-8,12,15-16,23,28H,3-4,9-11H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t15-,16-/m0/s1
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CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Evaluation of in vitro inhibitory activity against Neutral endopeptidase


J Med Chem 38: 5023-30 (1996)


BindingDB Entry DOI: 10.7270/Q26D5TMH
More data for this
Ligand-Target Pair
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