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Compile Data Set for Download or QSAR

Found 287 hits with Last Name = 'yao' and Initial = 'z'   
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
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50301021
PNG
((+)-dihydrotetrabenzaine | CHEMBL576222)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
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3.96n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50048891
PNG
((3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
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4.47n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50017701
PNG
(3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-...)
Show SMILES COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
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7.62n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342820
PNG
((2S,3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](O)C[C@@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m1/s1
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13.4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342822
PNG
((2R,3S,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17+/m0/s1
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71.1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342824
PNG
((2S,3S,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@@H](O)C[C@@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17-/m0/s1
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593n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342825
PNG
((2R,3R,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17-/m1/s1
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1.25E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342821
PNG
((2R,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@H](O)C[C@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m0/s1
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2.46E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342823
PNG
((2S,3R,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@@H](O)C[C@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17+/m1/s1
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4.63E+3n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342819
PNG
((2S,3S,11bS)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,1...)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)[C@@H](O)C[C@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m0/s1
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2.37E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131098
PNG
(2-(4-{2-((S)-1-(S)-Carbamoyl-3-methyl-butylcarbamo...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)OCC1c2ccccc2-c2ccccc12)C(N)=O
Show InChI InChI=1S/C38H42N4O12/c1-20(2)17-29(33(39)45)40-35(47)30(18-21-11-13-22(14-12-21)54-32(36(48)49)37(50)51)41-34(46)28(15-16-31(43)44)42-38(52)53-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-14,20,27-30,32H,15-19H2,1-2H3,(H2,39,45)(H,40,47)(H,41,46)(H,42,52)(H,43,44)(H,48,49)(H,50,51)/t28-,29-,30-/m0/s1
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2.90E+4n/an/an/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory potency against human Protein-tyrosine phosphatase 1B expressed in E. coli BL21 (DE3) cells


Bioorg Med Chem Lett 13: 2577-81 (2003)


BindingDB Entry DOI: 10.7270/Q2QC02VZ
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50342818
PNG
((3S,11BS)-TETRABENAZINE | CHEMBL519344)
Show SMILES COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@H]3c2cc1OC |r|
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1
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3.64E+4n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay


ACS Med Chem Lett 7: 498-501 (2016)


BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 0.200n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 0.200n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046798
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
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n/an/a 0.240n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against monkey plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046799
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1cccn1)Cc1ccccc1
Show InChI InChI=1S/C37H54N6O5S/c1-26(2)19-33(44)35(46)31(21-28-13-8-5-9-14-28)40-37(48)32(23-30-24-49-25-38-30)41-36(47)29(20-27-11-6-4-7-12-27)22-34(45)42(3)17-18-43-16-10-15-39-43/h4,6-7,10-12,15-16,24-26,28-29,31-33,35,44,46H,5,8-9,13-14,17-23H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1
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n/an/a 0.720n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046794
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-29-14-8-5-9-15-29)42-39(49)34(24-32-25-50-26-41-32)43-38(48)30(21-28-12-6-4-7-13-28)23-36(46)44(3)19-17-31-16-10-11-18-40-31/h4,6-7,10-13,16,18,25-27,29-30,33-35,37,45,47H,5,8-9,14-15,17,19-24H2,1-3H3,(H,42,49)(H,43,48)/t30-,33+,34+,35+,37-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against monkey plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046802
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C38H61N5O8/c1-27(2)19-34(44)36(46)32(21-29-13-9-6-10-14-29)41-38(48)33(23-31-24-39-25-40-31)42-37(47)30(20-28-11-7-5-8-12-28)22-35(45)43(3)15-16-50-26-51-18-17-49-4/h5,7-8,11-12,24-25,27,29-30,32-34,36,44,46H,6,9-10,13-23,26H2,1-4H3,(H,39,40)(H,41,48)(H,42,47)/t30-,32+,33+,34+,36-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046796
PNG
((S)-N-[(S)-1-((1S,2R,3S)-1-Cyclohexylmethyl-2,3-di...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C34H53N3O6S2/c1-23(2)16-30(38)31(39)28(18-25-14-10-7-11-15-25)36-33(41)29(19-27-20-44-22-35-27)37-32(40)26(17-24-12-8-6-9-13-24)21-45(42,43)34(3,4)5/h6,8-9,12-13,20,22-23,25-26,28-31,38-39H,7,10-11,14-19,21H2,1-5H3,(H,36,41)(H,37,40)/t26-,28+,29+,30+,31-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 8


(Homo sapiens (Human))
BDBM50243294
PNG
(CHEMBL4094513)
PDB

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Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Rattus norvegicus)
BDBM50243294
PNG
(CHEMBL4094513)
PDB
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Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 6


(Homo sapiens (Human))
BDBM50243294
PNG
(CHEMBL4094513)
PDB

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Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011228
PNG
((R)-2-Benzyl-N-[(S)-1-[(1S,2R)-1-cyclohexylmethyl-...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H50N6O7/c1-2-40-22-30(48-35(40)46)32(43)28(18-25-11-7-4-8-12-25)38-34(45)29(20-27-21-36-23-37-27)39-33(44)26(17-24-9-5-3-6-10-24)19-31(42)41-13-15-47-16-14-41/h3,5-6,9-10,21,23,25-26,28-30,32,43H,2,4,7-8,11-20,22H2,1H3,(H,36,37)(H,38,45)(H,39,44)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 1.30n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 7.4


J Med Chem 36: 449-59 (1993)


BindingDB Entry DOI: 10.7270/Q20K27M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046801
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCn1ccnc1)Cc1ccccc1
Show InChI InChI=1S/C37H54N6O5S/c1-26(2)18-33(44)35(46)31(20-28-12-8-5-9-13-28)40-37(48)32(22-30-23-49-25-39-30)41-36(47)29(19-27-10-6-4-7-11-27)21-34(45)42(3)16-17-43-15-14-38-24-43/h4,6-7,10-11,14-15,23-26,28-29,31-33,35,44,46H,5,8-9,12-13,16-22H2,1-3H3,(H,40,48)(H,41,47)/t29-,31+,32+,33+,35-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046806
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C38H60N4O8S/c1-27(2)19-34(43)36(45)32(21-29-13-9-6-10-14-29)40-38(47)33(23-31-24-51-25-39-31)41-37(46)30(20-28-11-7-5-8-12-28)22-35(44)42(3)15-16-49-26-50-18-17-48-4/h5,7-8,11-12,24-25,27,29-30,32-34,36,43,45H,6,9-10,13-23,26H2,1-4H3,(H,40,47)(H,41,46)/t30-,32+,33+,34+,36-/m1/s1
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n/an/a 1.60n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022647
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H53N5O6/c1-24(2)17-31(41)33(43)29(19-26-11-7-4-8-12-26)38-35(45)30(21-28-22-36-23-37-28)39-34(44)27(18-25-9-5-3-6-10-25)20-32(42)40-13-15-46-16-14-40/h3,5-6,9-10,22-24,26-27,29-31,33,41,43H,4,7-8,11-21H2,1-2H3,(H,36,37)(H,38,45)(H,39,44)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 1.60n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 7.4


J Med Chem 36: 449-59 (1993)


BindingDB Entry DOI: 10.7270/Q20K27M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046808
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H56N6O5/c1-28(2)23-35(46)37(48)33(25-30-15-8-5-9-16-30)42-39(50)34(27-45-21-12-20-41-45)43-38(49)31(24-29-13-6-4-7-14-29)26-36(47)44(3)22-18-32-17-10-11-19-40-32/h4,6-7,10-14,17,19-21,28,30-31,33-35,37,46,48H,5,8-9,15-16,18,22-27H2,1-3H3,(H,42,50)(H,43,49)/t31-,33+,34+,35+,37-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM60417
PNG
(US9051329, Example 1)
Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O |r|
Show InChI InChI=1/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/s2
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay


ACS Med Chem Lett 7: 498-501 (2016)


BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM50046805
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N(C)CCc1ccccn1
Show InChI InChI=1S/C38H55N5O6S2/c1-27(2)20-35(44)36(45)33(22-29-14-8-5-9-15-29)41-38(47)34(23-32-24-50-26-40-32)42-37(46)30(21-28-12-6-4-7-13-28)25-51(48,49)43(3)19-17-31-16-10-11-18-39-31/h4,6-7,10-13,16,18,24,26-27,29-30,33-36,44-45H,5,8-9,14-15,17,19-23,25H2,1-3H3,(H,41,47)(H,42,46)/t30-,33+,34+,35+,36-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50085869
PNG
(CHEMBL367037 | N-[1-(1-{2-Carbamoyl-1-[3-(5-methyl...)
Show SMILES Cc1ccc2n(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(CCCCC3)NC(=O)[C@H](Cc3ccc(CP(O)(O)=O)cc3)NC(=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C35H45N6O10P/c1-22-6-11-28-25(18-22)12-17-41(28)16-5-15-37-30(43)27(20-29(36)42)39-34(48)35(13-3-2-4-14-35)40-31(44)26(38-32(45)33(46)47)19-23-7-9-24(10-8-23)21-52(49,50)51/h6-12,17-18,26-27H,2-5,13-16,19-21H2,1H3,(H2,36,42)(H,37,43)(H,38,45)(H,39,48)(H,40,44)(H,46,47)(H2,49,50,51)/t26-,27-/m0/s1
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National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method


J Med Chem 43: 911-20 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZRD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046794
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-29-14-8-5-9-15-29)42-39(49)34(24-32-25-50-26-41-32)43-38(48)30(21-28-12-6-4-7-13-28)23-36(46)44(3)19-17-31-16-10-11-18-40-31/h4,6-7,10-13,16,18,25-27,29-30,33-35,37,45,47H,5,8-9,14-15,17,19-24H2,1-3H3,(H,42,49)(H,43,48)/t30-,33+,34+,35+,37-/m1/s1
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n/an/a 2.60n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046785
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
Show InChI InChI=1S/C36H56N6O5/c1-25(2)20-32(43)34(45)30(22-27-12-8-5-9-13-27)38-36(47)31(24-29-14-15-37-40-29)39-35(46)28(21-26-10-6-4-7-11-26)23-33(44)42-18-16-41(3)17-19-42/h4,6-7,10-11,14-15,25,27-28,30-32,34,43,45H,5,8-9,12-13,16-24H2,1-3H3,(H,37,40)(H,38,47)(H,39,46)/t28-,30+,31+,32+,34-/m1/s1
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n/an/a 2.80n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 7.4


J Med Chem 36: 449-59 (1993)


BindingDB Entry DOI: 10.7270/Q20K27M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046800
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccncc1)Cc1ccccc1
Show InChI InChI=1S/C39H55N5O5S/c1-27(2)20-35(45)37(47)33(22-30-12-8-5-9-13-30)42-39(49)34(24-32-25-50-26-41-32)43-38(48)31(21-29-10-6-4-7-11-29)23-36(46)44(3)19-16-28-14-17-40-18-15-28/h4,6-7,10-11,14-15,17-18,25-27,30-31,33-35,37,45,47H,5,8-9,12-13,16,19-24H2,1-3H3,(H,42,49)(H,43,48)/t31-,33+,34+,35+,37-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046781
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H53N5O6/c1-24(2)19-31(41)33(43)29(21-26-11-7-4-8-12-26)37-35(45)30(23-28-13-14-36-39-28)38-34(44)27(20-25-9-5-3-6-10-25)22-32(42)40-15-17-46-18-16-40/h3,5-6,9-10,13-14,24,26-27,29-31,33,41,43H,4,7-8,11-12,15-23H2,1-2H3,(H,36,39)(H,37,45)(H,38,44)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 3.5n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 7.4


J Med Chem 36: 449-59 (1993)


BindingDB Entry DOI: 10.7270/Q20K27M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046809
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CN(C)C1
Show InChI InChI=1S/C34H52N4O6S2/c1-23(2)14-31(39)32(40)29(16-25-12-8-5-9-13-25)36-34(42)30(17-27-20-45-22-35-27)37-33(41)26(15-24-10-6-4-7-11-24)21-46(43,44)28-18-38(3)19-28/h4,6-7,10-11,20,22-23,25-26,28-32,39-40H,5,8-9,12-19,21H2,1-3H3,(H,36,42)(H,37,41)/t26-,29+,30+,31+,32-/m1/s1
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n/an/a 3.90n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50073909
PNG
(CHEMBL72036 | {4-[(S)-2-Acetylamino-2-(1-{(S)-2-ca...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(CP(O)(O)=O)cc1)C(=O)NC1(CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn1ccc2cc(C)ccc12
Show InChI InChI=1S/C35H47N6O8P/c1-23-7-12-30-27(19-23)13-18-41(30)17-6-16-37-32(44)29(21-31(36)43)39-34(46)35(14-4-3-5-15-35)40-33(45)28(38-24(2)42)20-25-8-10-26(11-9-25)22-50(47,48)49/h7-13,18-19,28-29H,3-6,14-17,20-22H2,1-2H3,(H2,36,43)(H,37,44)(H,38,42)(H,39,46)(H,40,45)(H2,47,48,49)/t28-,29-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method


J Med Chem 43: 911-20 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZRD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046811
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C1CCN(C)CC1
Show InChI InChI=1S/C36H56N4O6S2/c1-25(2)18-33(41)34(42)31(20-27-12-8-5-9-13-27)38-36(44)32(21-29-22-47-24-37-29)39-35(43)28(19-26-10-6-4-7-11-26)23-48(45,46)30-14-16-40(3)17-15-30/h4,6-7,10-11,22,24-25,27-28,30-34,41-42H,5,8-9,12-21,23H2,1-3H3,(H,38,44)(H,39,43)/t28-,31+,32+,33+,34-/m1/s1
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n/an/a 4n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046792
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCN1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C38H59N5O6S/c1-27(2)20-34(44)36(46)32(22-29-12-8-5-9-13-29)40-38(48)33(24-31-25-50-26-39-31)41-37(47)30(21-28-10-6-4-7-11-28)23-35(45)42(3)14-15-43-16-18-49-19-17-43/h4,6-7,10-11,25-27,29-30,32-34,36,44,46H,5,8-9,12-24H2,1-3H3,(H,40,48)(H,41,47)/t30-,32+,33+,34+,36-/m1/s1
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n/an/a 4.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046797
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES COCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C35H54N4O6S/c1-24(2)17-31(40)33(42)29(19-26-13-9-6-10-14-26)37-35(44)30(21-28-22-46-23-36-28)38-34(43)27(18-25-11-7-5-8-12-25)20-32(41)39(3)15-16-45-4/h5,7-8,11-12,22-24,26-27,29-31,33,40,42H,6,9-10,13-21H2,1-4H3,(H,37,44)(H,38,43)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 4.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Rattus norvegicus)
BDBM50243294
PNG
(CHEMBL4094513)
PDB
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n/an/a 5.30n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046786
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
Show InChI InChI=1S/C36H56N6O5/c1-25(2)18-32(43)34(45)30(20-27-12-8-5-9-13-27)39-36(47)31(22-29-23-37-24-38-29)40-35(46)28(19-26-10-6-4-7-11-26)21-33(44)42-16-14-41(3)15-17-42/h4,6-7,10-11,23-25,27-28,30-32,34,43,45H,5,8-9,12-22H2,1-3H3,(H,37,38)(H,39,47)(H,40,46)/t28-,30+,31+,32+,34-/m1/s1
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n/an/a 5.40n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 7.4


J Med Chem 36: 449-59 (1993)


BindingDB Entry DOI: 10.7270/Q20K27M6
More data for this
Ligand-Target Pair
Protein arginine N-methyltransferase 1


(Rattus norvegicus)
BDBM50243295
PNG
(CHEMBL4084293)
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n/an/a 6n/an/an/an/an/an/a



Zhejiang Sci-Tech University

Curated by ChEMBL




J Med Chem 60: 8888-8905 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01134
More data for this
Ligand-Target Pair
Grb2-SH2


(Homo sapiens (Human))
BDBM50075017
PNG
(CHEMBL332862 | Phosphoric acid mono-[4-((R)-2-acet...)
Show SMILES CC(=O)N[C@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)NC1(CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc1cccc2ccccc12
Show InChI InChI=1S/C35H44N5O9P/c1-23(41)38-29(21-24-14-16-27(17-15-24)49-50(46,47)48)33(44)40-35(18-5-2-6-19-35)34(45)39-30(22-31(36)42)32(43)37-20-8-12-26-11-7-10-25-9-3-4-13-28(25)26/h3-4,7,9-11,13-17,29-30H,2,5-6,8,12,18-22H2,1H3,(H2,36,42)(H,37,43)(H,38,41)(H,39,45)(H,40,44)(H2,46,47,48)/t29-,30+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against Growth factor receptor bound protein 2 in MDA-MB-453 cells


Bioorg Med Chem Lett 9: 347-52 (1999)


BindingDB Entry DOI: 10.7270/Q2VM4BF2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay


ACS Med Chem Lett 7: 498-501 (2016)


BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Grb2-SH2


(Homo sapiens (Human))
BDBM50085874
PNG
(2-{4-[(S)-2-(1-{(S)-2-Carbamoyl-1-[3-(5-methyl-ind...)
Show SMILES Cc1ccc2n(CCCNC(=O)[C@H](CC(N)=O)NC(=O)C3(CCCCC3)NC(=O)[C@H](Cc3ccc(cc3)C(C(O)=O)C(O)=O)NC(=O)C(O)=O)ccc2c1
Show InChI InChI=1S/C37H44N6O11/c1-21-6-11-27-24(18-21)12-17-43(27)16-5-15-39-30(45)26(20-28(38)44)41-36(54)37(13-3-2-4-14-37)42-31(46)25(40-32(47)35(52)53)19-22-7-9-23(10-8-22)29(33(48)49)34(50)51/h6-12,17-18,25-26,29H,2-5,13-16,19-20H2,1H3,(H2,38,44)(H,39,45)(H,40,47)(H,41,54)(H,42,46)(H,48,49)(H,50,51)(H,52,53)/t25-,26-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of Growth factor receptor bound protein 2 binding by ELISA assay method


J Med Chem 43: 911-20 (2000)


BindingDB Entry DOI: 10.7270/Q2WD3ZRD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50046807
PNG
(2-Benzyl-N*1*-[1-(1-cyclohexylmethyl-2,3-dihydroxy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCCN(C)C)Cc1ccccc1
Show InChI InChI=1S/C37H59N5O5S/c1-26(2)19-33(43)35(45)31(21-28-15-10-7-11-16-28)39-37(47)32(23-30-24-48-25-38-30)40-36(46)29(20-27-13-8-6-9-14-27)22-34(44)42(5)18-12-17-41(3)4/h6,8-9,13-14,24-26,28-29,31-33,35,43,45H,7,10-12,15-23H2,1-5H3,(H,39,47)(H,40,46)/t29-,31+,32+,33+,35-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011231
PNG
(2-Benzyl-N-{1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H49N5O7S/c1-2-39-21-30(47-35(39)45)32(42)28(18-25-11-7-4-8-12-25)37-34(44)29(20-27-22-48-23-36-27)38-33(43)26(17-24-9-5-3-6-10-24)19-31(41)40-13-15-46-16-14-40/h3,5-6,9-10,22-23,25-26,28-30,32,42H,2,4,7-8,11-21H2,1H3,(H,37,44)(H,38,43)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 8.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma renin at pH 7.4


J Med Chem 36: 460-7 (1993)


BindingDB Entry DOI: 10.7270/Q2VT1R5C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50011231
PNG
(2-Benzyl-N-{1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo...)
Show SMILES CCN1C[C@H](OC1=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H49N5O7S/c1-2-39-21-30(47-35(39)45)32(42)28(18-25-11-7-4-8-12-25)37-34(44)29(20-27-22-48-23-36-27)38-33(43)26(17-24-9-5-3-6-10-24)19-31(41)40-13-15-46-16-14-40/h3,5-6,9-10,22-23,25-26,28-30,32,42H,2,4,7-8,11-21H2,1H3,(H,37,44)(H,38,43)/t26-,28+,29+,30+,32-/m1/s1
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n/an/a 8.10n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 7.4


J Med Chem 36: 449-59 (1993)


BindingDB Entry DOI: 10.7270/Q20K27M6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006122
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C35H52N4O6S/c1-24(2)17-31(40)33(42)29(19-26-11-7-4-8-12-26)37-35(44)30(21-28-22-46-23-36-28)38-34(43)27(18-25-9-5-3-6-10-25)20-32(41)39-13-15-45-16-14-39/h3,5-6,9-10,22-24,26-27,29-31,33,40,42H,4,7-8,11-21H2,1-2H3,(H,37,44)(H,38,43)/t27-,29+,30+,31+,33-/m1/s1
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n/an/a 8.30n/an/an/an/a7.4n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin at pH 7.4


J Med Chem 36: 449-59 (1993)


BindingDB Entry DOI: 10.7270/Q20K27M6
More data for this
Ligand-Target Pair
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