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Compile Data Set for Download or QSAR

Found 588 hits with Last Name = 'bamaung' and Initial = 'n'   
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
Renin


(Homo sapiens (Human))
BDBM50022633
PNG
(CHEMBL3142281 | [1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C33H55N3O7/c1-7-43-33(41)36-28(20-24-13-15-25(42-6)16-14-24)32(40)35-27(17-21(2)3)31(39)34-26(19-23-11-9-8-10-12-23)30(38)29(37)18-22(4)5/h13-16,21-23,26-30,37-38H,7-12,17-20H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)/t26-,27?,28?,29-,30+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022635
PNG
(CHEMBL3142255 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C36H55N3O6/c1-6-45-36(44)39-31(22-27-17-12-16-26-15-10-11-18-28(26)27)35(43)38-30(19-23(2)3)34(42)37-29(21-25-13-8-7-9-14-25)33(41)32(40)20-24(4)5/h10-12,15-18,23-25,29-33,40-41H,6-9,13-14,19-22H2,1-5H3,(H,37,42)(H,38,43)(H,39,44)/t29-,30?,31?,32-,33+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022597
PNG
(CHEMBL3142268 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C32H53N3O6/c1-6-41-32(40)35-27(20-24-15-11-8-12-16-24)31(39)34-26(17-21(2)3)30(38)33-25(19-23-13-9-7-10-14-23)29(37)28(36)18-22(4)5/h8,11-12,15-16,21-23,25-29,36-37H,6-7,9-10,13-14,17-20H2,1-5H3,(H,33,38)(H,34,39)(H,35,40)/t25-,26?,27?,28?,29+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022619
PNG
(CHEMBL3348544 | N-[1-(1-Cyclohexylmethyl-2,3-dihyd...)
Show SMILES CC(C)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C33H53N5O4/c1-22(2)15-30(39)31(40)27(16-24-11-7-5-8-12-24)37-33(42)29(18-26-20-34-21-36-26)38-32(41)28(35-19-23(3)4)17-25-13-9-6-10-14-25/h6,9-10,13-14,20-24,27-31,35,39-40H,5,7-8,11-12,15-19H2,1-4H3,(H,34,36)(H,37,42)(H,38,41)/t27?,28?,29?,30-,31+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022603
PNG
(CHEMBL3348551 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC
Show InChI InChI=1S/C30H45N5O6/c1-3-26(36)27(37)23(15-20-11-7-5-8-12-20)33-29(39)25(17-22-18-31-19-32-22)34-28(38)24(35-30(40)41-4-2)16-21-13-9-6-10-14-21/h6,9-10,13-14,18-20,23-27,36-37H,3-5,7-8,11-12,15-17H2,1-2H3,(H,31,32)(H,33,39)(H,34,38)(H,35,40)/t23-,24?,25?,26?,27+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022628
PNG
(CHEMBL3142261 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CSC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C32H53N3O6S/c1-21(2)17-27(36)28(37)24(18-22-13-9-7-10-14-22)33-30(39)26(20-42-6)34-29(38)25(19-23-15-11-8-12-16-23)35-31(40)41-32(3,4)5/h8,11-12,15-16,21-22,24-28,36-37H,7,9-10,13-14,17-20H2,1-6H3,(H,33,39)(H,34,38)(H,35,40)/t24?,25?,26?,27-,28+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022599
PNG
(CHEMBL3142262 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H57N3O6/c1-22(2)18-27(31(40)35-26(20-24-14-10-8-11-15-24)30(39)29(38)19-23(3)4)36-32(41)28(21-25-16-12-9-13-17-25)37-33(42)43-34(5,6)7/h9,12-13,16-17,22-24,26-30,38-39H,8,10-11,14-15,18-21H2,1-7H3,(H,35,40)(H,36,41)(H,37,42)/t26?,27?,28?,29-,30+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022598
PNG
(CHEMBL3348548 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C35H55N5O6/c1-23(2)16-17-30(41)31(42)27(18-24-12-8-6-9-13-24)38-33(44)29(20-26-21-36-22-37-26)39-32(43)28(19-25-14-10-7-11-15-25)40-34(45)46-35(3,4)5/h7,10-11,14-15,21-24,27-31,41-42H,6,8-9,12-13,16-20H2,1-5H3,(H,36,37)(H,38,44)(H,39,43)(H,40,45)/t27-,28?,29?,30?,31+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022595
PNG
(CHEMBL3348552 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C32H49N5O6/c1-4-43-32(42)37-26(17-23-13-9-6-10-14-23)30(40)36-27(18-24-19-33-20-34-24)31(41)35-25(16-22-11-7-5-8-12-22)29(39)28(38)15-21(2)3/h6,9-10,13-14,19-22,25-29,38-39H,4-5,7-8,11-12,15-18H2,1-3H3,(H,33,34)(H,35,41)(H,36,40)(H,37,42)/t25-,26?,27?,28?,29+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022630
PNG
(CHEMBL3348531 | Cyclohexanecarboxylic acid {1-[1-(...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCCC1
Show InChI InChI=1S/C36H55N5O5/c1-24(2)18-32(42)33(43)29(19-25-12-6-3-7-13-25)39-36(46)31(21-28-22-37-23-38-28)41-35(45)30(20-26-14-8-4-9-15-26)40-34(44)27-16-10-5-11-17-27/h4,8-9,14-15,22-25,27,29-33,42-43H,3,5-7,10-13,16-21H2,1-2H3,(H,37,38)(H,39,46)(H,40,44)(H,41,45)/t29?,30?,31?,32-,33+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022637
PNG
(2-(2-Acetylamino-3-phenyl-propionylamino)-N-(1-cyc...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C31H47N5O5/c1-20(2)14-28(38)29(39)25(15-22-10-6-4-7-11-22)35-31(41)27(17-24-18-32-19-33-24)36-30(40)26(34-21(3)37)16-23-12-8-5-9-13-23/h5,8-9,12-13,18-20,22,25-29,38-39H,4,6-7,10-11,14-17H2,1-3H3,(H,32,33)(H,34,37)(H,35,41)(H,36,40)/t25?,26?,27?,28-,29+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022593
PNG
(CHEMBL3142304 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C35H51N3O6/c1-4-44-35(43)38-30(23-27-18-12-7-13-19-27)34(42)37-29(22-26-16-10-6-11-17-26)33(41)36-28(21-25-14-8-5-9-15-25)32(40)31(39)20-24(2)3/h6-7,10-13,16-19,24-25,28-32,39-40H,4-5,8-9,14-15,20-23H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)/t28-,29?,30?,31-,32+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022620
PNG
(CHEMBL3348532 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C34H53N5O6/c1-22(2)15-30(40)31(41)27(16-24-11-7-5-8-12-24)37-33(43)29(18-26-19-35-21-36-26)38-32(42)28(17-25-13-9-6-10-14-25)39-34(44)45-20-23(3)4/h6,9-10,13-14,19,21-24,27-31,40-41H,5,7-8,11-12,15-18,20H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,44)/t27?,28?,29?,30-,31+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022611
PNG
(CHEMBL3142260 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H53N5O6/c1-23(2)19-29(40)30(41)26(20-24-13-8-6-9-14-24)36-32(43)28(22-39-18-12-17-35-39)37-31(42)27(21-25-15-10-7-11-16-25)38-33(44)45-34(3,4)5/h7,10-12,15-18,23-24,26-30,40-41H,6,8-9,13-14,19-22H2,1-5H3,(H,36,43)(H,37,42)(H,38,44)/t26?,27?,28?,29-,30+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022607
PNG
(CHEMBL3348540 | [1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
Show InChI InChI=1S/C35H55N5O7/c1-22(2)16-30(41)31(42)27(17-23-10-8-7-9-11-23)38-33(44)29(19-25-20-36-21-37-25)39-32(43)28(40-34(45)47-35(3,4)5)18-24-12-14-26(46-6)15-13-24/h12-15,20-23,27-31,41-42H,7-11,16-19H2,1-6H3,(H,36,37)(H,38,44)(H,39,43)(H,40,45)/t27?,28?,29?,30-,31+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022615
PNG
(CHEMBL3348546 | N-{1-[1-(1-Cyclohexylmethyl-2,3-di...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
Show InChI InChI=1S/C35H55N5O5/c1-23(2)16-30(41)32(43)27(17-24-12-8-6-9-13-24)39-34(45)29(19-26-21-36-22-37-26)40-33(44)28(18-25-14-10-7-11-15-25)38-31(42)20-35(3,4)5/h7,10-11,14-15,21-24,27-30,32,41,43H,6,8-9,12-13,16-20H2,1-5H3,(H,36,37)(H,38,42)(H,39,45)(H,40,44)/t27?,28?,29?,30-,32+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022638
PNG
(CHEMBL3348542 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H55N5O6/c1-19(2)13-24(36-30(41)42-31(5,6)7)28(39)35-25(16-22-17-32-18-33-22)29(40)34-23(15-21-11-9-8-10-12-21)27(38)26(37)14-20(3)4/h17-21,23-27,37-38H,8-16H2,1-7H3,(H,32,33)(H,34,40)(H,35,39)(H,36,41)/t23?,24?,25?,26-,27+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022636
PNG
(CHEMBL3142269 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC
Show InChI InChI=1S/C30H49N3O6/c1-5-26(34)27(35)23(18-21-13-9-7-10-14-21)31-28(36)24(17-20(3)4)32-29(37)25(33-30(38)39-6-2)19-22-15-11-8-12-16-22/h8,11-12,15-16,20-21,23-27,34-35H,5-7,9-10,13-14,17-19H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)/t23-,24?,25?,26?,27+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022625
PNG
(CHEMBL3142263 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C37H55N3O6/c1-25(2)21-32(41)33(42)29(22-26-15-9-6-10-16-26)38-34(43)30(23-27-17-11-7-12-18-27)39-35(44)31(24-28-19-13-8-14-20-28)40-36(45)46-37(3,4)5/h7-8,11-14,17-20,25-26,29-33,41-42H,6,9-10,15-16,21-24H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)/t29?,30?,31?,32-,33+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022613
PNG
(CHEMBL430933 | {1-[1-(1-Cyclohexylmethyl-2,3-dihyd...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H53N5O6/c1-22(2)16-29(40)30(41)26(17-23-12-8-6-9-13-23)37-32(43)28(19-25-20-35-21-36-25)38-31(42)27(18-24-14-10-7-11-15-24)39-33(44)45-34(3,4)5/h7,10-11,14-15,20-23,26-30,40-41H,6,8-9,12-13,16-19H2,1-5H3,(H,35,36)(H,37,43)(H,38,42)(H,39,44)/t26?,27?,28?,29-,30+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022610
PNG
(CHEMBL3348557 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H51N5O6/c1-21(2)28(39)29(40)25(16-22-12-8-6-9-13-22)36-31(42)27(18-24-19-34-20-35-24)37-30(41)26(17-23-14-10-7-11-15-23)38-32(43)44-33(3,4)5/h7,10-11,14-15,19-22,25-29,39-40H,6,8-9,12-13,16-18H2,1-5H3,(H,34,35)(H,36,42)(H,37,41)(H,38,43)/t25-,26?,27?,28?,29+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022616
PNG
(CHEMBL3348555 | [1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C33H51N5O7/c1-5-45-33(43)38-27(17-23-11-13-25(44-4)14-12-23)31(41)37-28(18-24-19-34-20-35-24)32(42)36-26(16-22-9-7-6-8-10-22)30(40)29(39)15-21(2)3/h11-14,19-22,26-30,39-40H,5-10,15-18H2,1-4H3,(H,34,35)(H,36,42)(H,37,41)(H,38,43)/t26-,27?,28?,29-,30+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022634
PNG
(CHEMBL3348541 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C38H55N5O6/c1-24(2)18-33(44)34(45)30(19-25-12-7-6-8-13-25)41-36(47)32(21-28-22-39-23-40-28)42-35(46)31(43-37(48)49-38(3,4)5)20-27-16-11-15-26-14-9-10-17-29(26)27/h9-11,14-17,22-25,30-34,44-45H,6-8,12-13,18-21H2,1-5H3,(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t30?,31?,32?,33-,34+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50068561
PNG
((16E,24E,26E,28E)-1,18-Dihydroxy-12-[2-(4-hydroxy-...)
Show SMILES CO[C@@H]1C[C@H](CC(C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3O[C@](O)([C@H](C)C[C@@H]3OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O |c:14,33,t:29,31|
Show InChI InChI=1S/C52H81NO14/c1-30-17-13-12-14-18-31(2)41(62-8)29-45-44(64-10)26-36(7)52(61,67-45)49(58)50(59)53-22-16-15-19-38(53)51(60)66-42(33(4)25-37-20-21-39(54)43(27-37)63-9)28-40(55)32(3)24-35(6)47(57)48(65-11)46(56)34(5)23-30/h12-14,17-18,24,30,32-34,36-39,41-45,47-48,54,57,61H,15-16,19-23,25-29H2,1-11H3/b14-12+,17-13+,31-18+,35-24+/t30-,32-,33?,34-,36-,37+,38+,39-,41+,42+,43-,44+,45-,47+,48+,52-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against FKBP12


Bioorg Med Chem Lett 15: 5340-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.106
BindingDB Entry DOI: 10.7270/Q2V40TRJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022629
PNG
(CHEMBL3142270 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C29H55N3O6/c1-8-38-29(37)32-24(15-19(4)5)28(36)31-23(14-18(2)3)27(35)30-22(17-21-12-10-9-11-13-21)26(34)25(33)16-20(6)7/h18-26,33-34H,8-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t22-,23?,24?,25-,26+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022600
PNG
(CHEMBL3348538 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C29H51N5O6/c1-6-40-29(39)34-23(12-18(2)3)27(37)33-24(15-21-16-30-17-31-21)28(38)32-22(14-20-10-8-7-9-11-20)26(36)25(35)13-19(4)5/h16-20,22-26,35-36H,6-15H2,1-5H3,(H,30,31)(H,32,38)(H,33,37)(H,34,39)/t22-,23?,24?,25?,26+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022631
PNG
(2-(3-tert-Butyl-ureido)-N-[1-(1-cyclohexylmethyl-2...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)(C)C
Show InChI InChI=1S/C34H54N6O5/c1-22(2)16-29(41)30(42)26(17-23-12-8-6-9-13-23)37-32(44)28(19-25-20-35-21-36-25)38-31(43)27(18-24-14-10-7-11-15-24)39-33(45)40-34(3,4)5/h7,10-11,14-15,20-23,26-30,41-42H,6,8-9,12-13,16-19H2,1-5H3,(H,35,36)(H,37,44)(H,38,43)(H2,39,40,45)/t26?,27?,28?,29-,30+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022624
PNG
(CHEMBL3348549 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C32H49N5O6/c1-5-27(38)28(39)24(16-21-12-8-6-9-13-21)35-30(41)26(18-23-19-33-20-34-23)36-29(40)25(17-22-14-10-7-11-15-22)37-31(42)43-32(2,3)4/h7,10-11,14-15,19-21,24-28,38-39H,5-6,8-9,12-13,16-18H2,1-4H3,(H,33,34)(H,35,41)(H,36,40)(H,37,42)/t24-,25?,26?,27?,28+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50006132
PNG
(CHEMBL297929 | [1-[1-(1-Cyclohexylmethyl-2,3-dihyd...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C32H52IN3O6/c1-6-42-32(41)36-27(19-23-12-14-24(33)15-13-23)31(40)35-26(16-20(2)3)30(39)34-25(18-22-10-8-7-9-11-22)29(38)28(37)17-21(4)5/h12-15,20-22,25-29,37-38H,6-11,16-19H2,1-5H3,(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-,29+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022617
PNG
(CHEMBL3142274 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H59N3O6/c1-19(2)15-24(33-29(38)25(16-20(3)4)34-30(39)40-31(7,8)9)28(37)32-23(18-22-13-11-10-12-14-22)27(36)26(35)17-21(5)6/h19-27,35-36H,10-18H2,1-9H3,(H,32,37)(H,33,38)(H,34,39)/t23?,24?,25?,26-,27+/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [671-1210,L858R]


(Homo sapiens (Human))
BDBM27970
PNG
(1-{4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohex...)
Show SMILES COc1ccccc1Cc1nc2ccc(cc2[nH]1)-c1nn([C@H]2CC[C@@H](CC2)N2CCN(CC3CC3)CC2)c2ncnc(N)c12 |r,wU:24.30,wD:21.23,(8.83,13.92,;7.49,13.15,;7.49,11.61,;8.83,10.84,;8.83,9.3,;7.49,8.53,;6.16,9.3,;6.16,10.84,;4.72,11.39,;3.53,10.41,;2.04,10.8,;1.21,9.5,;-.31,9.25,;-.85,7.81,;.12,6.62,;1.64,6.87,;2.19,8.31,;3.62,8.87,;-.35,5.15,;.55,3.91,;-.35,2.66,;.42,1.33,;-.41,.03,;.29,-1.34,;1.83,-1.41,;2.66,-.11,;1.96,1.26,;2.6,-2.74,;1.94,-4.13,;2.81,-5.4,;4.35,-5.28,;5.22,-6.55,;6.75,-6.43,;8.01,-5.54,;8.15,-7.08,;5.01,-3.89,;4.14,-2.62,;-1.82,3.14,;-3.15,2.37,;-4.48,3.14,;-4.48,4.68,;-3.15,5.45,;-3.15,6.99,;-1.82,4.68,)|
Show InChI InChI=1S/C34H41N9O/c1-44-29-5-3-2-4-23(29)19-30-38-27-13-8-24(18-28(27)39-30)32-31-33(35)36-21-37-34(31)43(40-32)26-11-9-25(10-12-26)42-16-14-41(15-17-42)20-22-6-7-22/h2-5,8,13,18,21-22,25-26H,6-7,9-12,14-17,19-20H2,1H3,(H,38,39)(H2,35,36,37)/t25-,26-
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n/an/a 3n/an/an/an/a7.523



Abbott Laboratories



Assay Description
Assays were performed in 96-well microtiter plates in reaction buffer containing biotinylated substrate, ATP, and purified kinase in the presence of ...


Bioorg Med Chem Lett 19: 1718-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.086
BindingDB Entry DOI: 10.7270/Q2CJ8BTG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50174276
PNG
((1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@@H]1n1cnnn1 |c:14,33,t:29,31|
Show InChI InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against FKBP12


Bioorg Med Chem Lett 15: 5340-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.106
BindingDB Entry DOI: 10.7270/Q2V40TRJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022883
PNG
(1N-[1-[1-cyclohexylmethyl-2-hydroxy-3-isopropylsul...)
Show SMILES CC(C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C33H51N5O5S/c1-22(2)44-20-29(39)26(16-23-12-8-6-9-13-23)36-31(41)28(18-25-19-34-21-35-25)37-30(40)27(17-24-14-10-7-11-15-24)38-32(42)43-33(3,4)5/h7,10-11,14-15,19,21-23,26-29,39H,6,8-9,12-13,16-18,20H2,1-5H3,(H,34,35)(H,36,41)(H,37,40)(H,38,42)/t26-,27-,28-,29-/m0/s1
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n/an/a 4n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human renal renin at pH 6


J Med Chem 31: 532-9 (1988)


BindingDB Entry DOI: 10.7270/Q2NK3D1X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022640
PNG
(CHEMBL3348556 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)CC[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H47N5O6/c1-20(37)27(38)24(15-21-11-7-5-8-12-21)34-29(40)26(17-23-18-32-19-33-23)35-28(39)25(16-22-13-9-6-10-14-22)36-30(41)42-31(2,3)4/h6,9-10,13-14,18-21,24-27,37-38H,5,7-8,11-12,15-17H2,1-4H3,(H,32,33)(H,34,40)(H,35,39)(H,36,41)/t20?,24-,25?,26?,27-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50315895
PNG
(CHEMBL1090357 | N-(3-(5-(2-(4-(2-(dimethylamino)et...)
Show SMILES CN(C)CCc1ccc(Nc2nccc(n2)-c2c(nc3sccn23)-c2cccc(NC(=O)c3c(F)cccc3F)c2)cc1
Show InChI InChI=1S/C32H27F2N7OS/c1-40(2)16-14-20-9-11-22(12-10-20)37-31-35-15-13-26(38-31)29-28(39-32-41(29)17-18-43-32)21-5-3-6-23(19-21)36-30(42)27-24(33)7-4-8-25(27)34/h3-13,15,17-19H,14,16H2,1-2H3,(H,36,42)(H,35,37,38)
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n/an/a 4.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 by time resolved fluorescence assay


Bioorg Med Chem Lett 20: 2452-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.015
BindingDB Entry DOI: 10.7270/Q2M908VT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50174275
PNG
((1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@@H]1n1ncnn1 |c:14,33,t:29,31|
Show InChI InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-54-30-53-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against FKBP12


Bioorg Med Chem Lett 15: 5340-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.106
BindingDB Entry DOI: 10.7270/Q2V40TRJ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50315905
PNG
(CHEMBL1090350 | N-(3-(5-(2-(4-morpholinophenylamin...)
Show SMILES O=C(Nc1cccc(c1)-c1nc2sccn2c1-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1)c1ccccc1
Show InChI InChI=1S/C32H27N7O2S/c40-30(22-5-2-1-3-6-22)34-25-8-4-7-23(21-25)28-29(39-17-20-42-32(39)37-28)27-13-14-33-31(36-27)35-24-9-11-26(12-10-24)38-15-18-41-19-16-38/h1-14,17,20-21H,15-16,18-19H2,(H,34,40)(H,33,35,36)
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n/an/a 4.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 by time resolved fluorescence assay


Bioorg Med Chem Lett 20: 2452-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.015
BindingDB Entry DOI: 10.7270/Q2M908VT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022618
PNG
(CHEMBL3142283 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H51N3O6/c1-20(2)17-26(35)27(36)24(18-22-13-9-7-10-14-22)33-28(37)21(3)32-29(38)25(19-23-15-11-8-12-16-23)34-30(39)40-31(4,5)6/h8,11-12,15-16,20-22,24-27,35-36H,7,9-10,13-14,17-19H2,1-6H3,(H,32,38)(H,33,37)(H,34,39)/t21?,24?,25?,26-,27+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50174277
PNG
((1R,2R,4S)-4-[(2R)-2-[(1R,9S,15R,16E,18R,19R,21R,2...)
Show SMILES CO[C@@H]1C[C@H](C[C@@H](C)C2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1OC(=O)N(C)OC |c:14,33,t:29,31|
Show InChI InChI=1S/C54H84N2O15/c1-32-18-14-13-15-19-33(2)44(65-9)30-40-23-21-38(7)54(64,71-40)50(60)51(61)56-25-17-16-20-41(56)52(62)69-45(31-42(57)34(3)27-37(6)48(59)49(67-11)47(58)36(5)26-32)35(4)28-39-22-24-43(46(29-39)66-10)70-53(63)55(8)68-12/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,59,64H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45?,46-,48-,49+,54-/m1/s1
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n/an/a 5.80n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against FKBP12


Bioorg Med Chem Lett 15: 5340-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.106
BindingDB Entry DOI: 10.7270/Q2V40TRJ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50315903
PNG
(CHEMBL1093234 | N-(3-(5-(2-(phenylamino)pyrimidin-...)
Show SMILES O=C(Nc1cccc(c1)-c1nc2sccn2c1-c1ccnc(Nc2ccccc2)n1)c1ccccc1
Show InChI InChI=1S/C28H20N6OS/c35-26(19-8-3-1-4-9-19)30-22-13-7-10-20(18-22)24-25(34-16-17-36-28(34)33-24)23-14-15-29-27(32-23)31-21-11-5-2-6-12-21/h1-18H,(H,30,35)(H,29,31,32)
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n/an/a 6.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 by time resolved fluorescence assay


Bioorg Med Chem Lett 20: 2452-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.015
BindingDB Entry DOI: 10.7270/Q2M908VT
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50315897
PNG
(2,6-difluoro-N-(3-(5-(2-(1,2,3,4-tetrahydroisoquin...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cccc(c1)-c1nc2sccn2c1-c1ccnc(Nc2ccc3CNCCc3c2)n1
Show InChI InChI=1S/C31H23F2N7OS/c32-23-5-2-6-24(33)26(23)29(41)36-21-4-1-3-19(16-21)27-28(40-13-14-42-31(40)39-27)25-10-12-35-30(38-25)37-22-8-7-20-17-34-11-9-18(20)15-22/h1-8,10,12-16,34H,9,11,17H2,(H,36,41)(H,35,37,38)
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n/an/a 7.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ErbB2 by time resolved fluorescence assay


Bioorg Med Chem Lett 20: 2452-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.015
BindingDB Entry DOI: 10.7270/Q2M908VT
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022375
PNG
(BDBM50022873 | CHEMBL348469 | {1-[1-(1-Cyclohexylm...)
Show SMILES CC(C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C30H49N3O5S/c1-20(2)39-19-26(34)24(17-22-13-9-7-10-14-22)32-27(35)21(3)31-28(36)25(18-23-15-11-8-12-16-23)33-29(37)38-30(4,5)6/h8,11-12,15-16,20-22,24-26,34H,7,9-10,13-14,17-19H2,1-6H3,(H,31,36)(H,32,35)(H,33,37)/t21?,24-,25?,26-/m0/s1
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n/an/a 9n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human renal renin at pH 6


J Med Chem 31: 532-9 (1988)


BindingDB Entry DOI: 10.7270/Q2NK3D1X
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17478
PNG
(2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene...)
Show SMILES OC(=O)c1c(NS(=O)(=O)c2ccccc2)ccc2CCCCc12
Show InChI InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
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n/an/a 9n/an/an/an/a7.422



Abbott Laboratories



Assay Description
A coupled enzyme chromogenic assay was developed to measure methionine aminopeptidase-2 activity by monitoring the production of free methionine with...


Bioorg Med Chem Lett 16: 3574-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.085
BindingDB Entry DOI: 10.7270/Q2TB1556
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17579
PNG
(2-({2-[3-(diethylamino)propyl]benzene}sulfonamido)...)
Show SMILES CCN(CC)CCCc1ccccc1S(=O)(=O)Nc1ccc2CCCCc2c1C(O)=O
Show InChI InChI=1S/C24H32N2O4S/c1-3-26(4-2)17-9-12-19-11-6-8-14-22(19)31(29,30)25-21-16-15-18-10-5-7-13-20(18)23(21)24(27)28/h6,8,11,14-16,25H,3-5,7,9-10,12-13,17H2,1-2H3,(H,27,28)
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n/an/a 9n/an/an/an/an/a25



Abbott Laboratories



Assay Description
A coupled enzyme chromogenic assay was developed to measure methionine aminopeptidase-2 activity by monitoring the production of free methionine with...


J Med Chem 49: 3832-49 (2006)


Article DOI: 10.1021/jm0601001
BindingDB Entry DOI: 10.7270/Q22V2DDZ
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17573
PNG
(2-({2-[(1Z)-3-[ethyl(methyl)amino]prop-1-en-1-yl]b...)
Show SMILES CCN(C)C\C=C/c1ccccc1S(=O)(=O)Nc1ccc2CCCCc2c1C(O)=O
Show InChI InChI=1S/C23H28N2O4S/c1-3-25(2)16-8-11-18-10-5-7-13-21(18)30(28,29)24-20-15-14-17-9-4-6-12-19(17)22(20)23(26)27/h5,7-8,10-11,13-15,24H,3-4,6,9,12,16H2,1-2H3,(H,26,27)/b11-8-
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n/an/a 9n/an/an/an/an/a25



Abbott Laboratories



Assay Description
A coupled enzyme chromogenic assay was developed to measure methionine aminopeptidase-2 activity by monitoring the production of free methionine with...


J Med Chem 49: 3832-49 (2006)


Article DOI: 10.1021/jm0601001
BindingDB Entry DOI: 10.7270/Q22V2DDZ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022592
PNG
(CHEMBL3348547 | {1-[1-(1-Cyclohexylmethyl-2-hydrox...)
Show SMILES CC(C)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H53N5O5/c1-23(2)16-17-30(40)27(18-24-12-8-6-9-13-24)37-32(42)29(20-26-21-35-22-36-26)38-31(41)28(19-25-14-10-7-11-15-25)39-33(43)44-34(3,4)5/h7,10-11,14-15,21-24,27-30,40H,6,8-9,12-13,16-20H2,1-5H3,(H,35,36)(H,37,42)(H,38,41)(H,39,43)/t27?,28?,29?,30-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022639
PNG
(CHEMBL3348539 | {1-[1-(1-Cyclohexylmethyl-2,3-dihy...)
Show SMILES CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC
Show InChI InChI=1S/C27H47N5O6/c1-5-23(33)24(34)20(13-18-10-8-7-9-11-18)30-26(36)22(14-19-15-28-16-29-19)31-25(35)21(12-17(3)4)32-27(37)38-6-2/h15-18,20-24,33-34H,5-14H2,1-4H3,(H,28,29)(H,30,36)(H,31,35)(H,32,37)/t20-,21?,22?,23?,24+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was tested against purified human renal renin


J Med Chem 31: 2264-76 (1989)


BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17564
PNG
(2-({4-fluoro-2-[(1Z)-3-(pyrrolidin-1-yl)but-1-en-1...)
Show SMILES CC(\C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc2CCCCc2c1C(O)=O)N1CCCC1
Show InChI InChI=1S/C25H29FN2O4S/c1-17(28-14-4-5-15-28)8-9-19-16-20(26)11-13-23(19)33(31,32)27-22-12-10-18-6-2-3-7-21(18)24(22)25(29)30/h8-13,16-17,27H,2-7,14-15H2,1H3,(H,29,30)/b9-8-
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n/an/a 10n/an/an/an/an/a25



Abbott Laboratories



Assay Description
A coupled enzyme chromogenic assay was developed to measure methionine aminopeptidase-2 activity by monitoring the production of free methionine with...


J Med Chem 49: 3832-49 (2006)


Article DOI: 10.1021/jm0601001
BindingDB Entry DOI: 10.7270/Q22V2DDZ
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17505
PNG
(2-[(2-{[3-(1H-imidazol-1-yl)propyl]amino}benzene)s...)
Show SMILES OC(=O)c1c(NS(=O)(=O)c2ccccc2NCCCn2ccnc2)ccc2CCCCc12
Show InChI InChI=1S/C23H26N4O4S/c28-23(29)22-18-7-2-1-6-17(18)10-11-20(22)26-32(30,31)21-9-4-3-8-19(21)25-12-5-14-27-15-13-24-16-27/h3-4,8-11,13,15-16,25-26H,1-2,5-7,12,14H2,(H,28,29)
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n/an/a 10n/an/an/an/an/a25



Abbott Laboratories



Assay Description
A coupled enzyme chromogenic assay was developed to measure methionine aminopeptidase-2 activity by monitoring the production of free methionine with...


J Med Chem 49: 3832-49 (2006)


Article DOI: 10.1021/jm0601001
BindingDB Entry DOI: 10.7270/Q22V2DDZ
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM17607
PNG
(2-[(4-fluorobenzene)sulfonamido]-5,6,7,8-tetrahydr...)
Show SMILES OC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2)ccc2CCCCc12
Show InChI InChI=1S/C17H16FNO4S/c18-12-6-8-13(9-7-12)24(22,23)19-15-10-5-11-3-1-2-4-14(11)16(15)17(20)21/h5-10,19H,1-4H2,(H,20,21)
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n/an/a 10n/an/an/an/a7.422



Abbott Laboratories



Assay Description
A coupled enzyme chromogenic assay was developed to measure methionine aminopeptidase-2 activity by monitoring the production of free methionine with...


Bioorg Med Chem Lett 16: 3574-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.085
BindingDB Entry DOI: 10.7270/Q2TB1556
More data for this
Ligand-Target Pair
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