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15 molecules are shown

Wt: 637.8
BDBM50259431		Wt: 620.5
BDBM50259446		Wt: 655.0
BDBM50259447		Wt: 655.0
BDBM50259448		Wt: 655.0
BDBM50259449
Wt: 650.5
BDBM50259450		Wt: 717.4
BDBM50259451		Wt: 703.4
BDBM50259452		Wt: 707.4
BDBM50259453		Wt: 674.5
BDBM50259454
Wt: 690.9
BDBM50259455		Wt: 690.9
BDBM50259456		Wt: 717.5
BDBM50259457		Wt: 662.6
BDBM50259464		Wt: 620.6
BDBM50330355

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50259431,50259446,50259447,50259448,50259449,50259450,50259451,50259452,50259453,50259454,50259455,50259456,50259457,50259464,50330355   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Renin


(Homo sapiens (Human))		BDBM50330355
PNG
((1R,5S)-N-cyclopropyl-7-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,t:17|
Show InChI InChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma

J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50259464
PNG
((1R,5S)-7-{4-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(C)c1C)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4|
Show InChI InChI=1S/C37H41Cl2N3O4/c1-22-16-32(38)36(33(39)17-22)46-15-14-45-30-12-8-26(9-13-30)31-18-28-20-41(25(4)43)21-34(40-28)35(31)37(44)42(29-10-11-29)19-27-7-5-6-23(2)24(27)3/h5-9,12-13,16-17,28-29,34,40H,10-11,14-15,18-21H2,1-4H3/t28-,34-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50330355
PNG
((1R,5S)-N-cyclopropyl-7-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,t:17|
Show InChI InChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin

Eur J Med Chem 46: 2469-76 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.035
BindingDB Entry DOI: 10.7270/Q2GM87NM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))		BDBM50259457
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-3,4-dimethy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)c(C)c2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.25,-9.56,;12.89,-8.85,;12.82,-7.31,;11.58,-9.67,;11.04,-11.14,;9.33,-10.8,;9.78,-9.61,;9.2,-8.4,;7.95,-8.46,;8.66,-9.96,;10.47,-10.29,;8.13,-11.43,;6.41,-8.4,;5.69,-7.04,;5.59,-9.71,;4.05,-9.65,;3.23,-10.95,;3.96,-12.3,;3.15,-13.61,;1.6,-13.56,;.88,-12.2,;-.66,-12.14,;1.7,-10.89,;.98,-9.53,;6.31,-11.07,;6.26,-12.6,;7.62,-11.88,;9.9,-7.7,;11.44,-7.7,;12.21,-6.36,;11.43,-5.03,;12.2,-3.69,;13.74,-3.68,;14.5,-2.35,;16.04,-2.34,;16.8,-1,;18.35,-1.01,;19.12,-2.34,;19.12,.33,;18.34,1.65,;19.1,3,;16.79,1.64,;16.01,2.96,;16.04,.31,;14.5,.3,;9.88,-5.04,;9.12,-6.37,)|
Show InChI InChI=1S/C36H37Cl4N3O4/c1-20-15-30(38)35(33(39)21(20)2)47-14-13-46-27-11-7-23(8-12-27)28-16-25-18-42(22(3)44)19-31(41-25)32(28)36(45)43(26-9-10-26)17-24-5-4-6-29(37)34(24)40/h4-8,11-12,15,25-26,31,41H,9-10,13-14,16-19H2,1-3H3/t25-,31-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259456
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-3,6-difluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2Cl)cc1 |r,c:7|
Show InChI InChI=1S/C34H32Cl3F2N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(39)12-11-27(38)32(33)37)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259455
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-2,6-difluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(Cl)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(13.85,-9.05,;12.48,-8.33,;12.42,-6.8,;11.18,-9.16,;10.64,-10.63,;8.92,-10.29,;9.37,-8.92,;8.79,-7.93,;7.54,-7.95,;8.26,-9.45,;10.07,-9.78,;7.73,-10.92,;6,-7.89,;5.28,-6.53,;5.19,-9.19,;3.65,-9.14,;2.83,-10.44,;3.56,-11.79,;2.75,-13.1,;1.2,-13.05,;.48,-11.68,;-1.06,-11.63,;1.29,-10.38,;.58,-9.02,;5.91,-10.55,;5.86,-12.09,;7.22,-11.37,;9.5,-7.18,;11.04,-7.18,;11.8,-5.85,;11.03,-4.52,;11.79,-3.18,;13.33,-3.17,;14.1,-1.83,;15.64,-1.83,;16.4,-.49,;17.95,-.49,;18.72,-1.83,;18.71,.84,;17.94,2.17,;16.39,2.15,;15.61,3.48,;15.63,.83,;14.09,.82,;9.48,-4.53,;8.72,-5.86,)|
Show InChI InChI=1S/C34H32Cl3F2N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(36)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)37/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1
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n/an/a 101n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259454
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,3,6-trifluoro-phenoxy)...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,(14.43,-10.15,;13.07,-9.44,;13,-7.9,;11.76,-10.26,;11.22,-11.73,;9.51,-11.39,;9.9,-9.97,;9.6,-9.03,;8.13,-9.05,;8.84,-10.56,;10.65,-10.89,;8.31,-12.02,;6.59,-8.99,;5.86,-7.63,;5.77,-10.3,;4.23,-10.24,;3.41,-11.55,;4.14,-12.9,;3.33,-14.2,;1.78,-14.15,;1.06,-12.79,;-.48,-12.73,;1.88,-11.48,;1.16,-10.12,;6.49,-11.66,;6.44,-13.2,;7.8,-12.47,;10.08,-8.29,;11.62,-8.29,;12.39,-6.95,;11.61,-5.62,;12.38,-4.28,;13.92,-4.28,;14.68,-2.94,;16.22,-2.93,;16.98,-1.59,;18.53,-1.6,;19.3,-2.93,;19.3,-.26,;18.52,1.06,;16.97,1.04,;16.19,2.37,;16.22,-.28,;14.68,-.29,;10.06,-5.63,;9.3,-6.97,)|
Show InChI InChI=1S/C34H32Cl2F3N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(37)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259453
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-fluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(F)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(17.22,-10.23,;15.86,-9.52,;15.8,-7.98,;14.56,-10.34,;14.02,-11.81,;12.3,-11.47,;12.75,-10.08,;12.22,-9.1,;10.92,-9.13,;11.64,-10.63,;13.45,-10.96,;11.1,-12.1,;9.38,-9.07,;8.66,-7.71,;8.56,-10.38,;7.02,-10.32,;6.2,-11.63,;6.93,-12.97,;6.12,-14.28,;4.58,-14.23,;3.85,-12.87,;2.31,-12.81,;4.67,-11.56,;3.95,-10.2,;9.28,-11.74,;9.23,-13.27,;10.59,-12.55,;12.87,-8.37,;14.41,-8.37,;15.18,-7.03,;14.4,-5.7,;15.17,-4.36,;16.71,-4.35,;17.47,-3.02,;19.01,-3.01,;19.78,-1.67,;19.01,-.36,;17.47,-.36,;19.77,.97,;21.31,.99,;22.07,2.33,;22.09,-.34,;21.33,-1.67,;22.1,-3.01,;12.86,-5.71,;12.1,-7.04,)|
Show InChI InChI=1S/C34H32Cl4FN3O4/c1-19(43)41-17-23-15-26(20-5-9-25(10-6-20)45-11-12-46-33-28(36)13-22(39)14-29(33)37)31(30(18-41)40-23)34(44)42(24-7-8-24)16-21-3-2-4-27(35)32(21)38/h2-6,9-10,13-14,23-24,30,40H,7-8,11-12,15-18H2,1H3/t23-,30-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259452
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-methyl-ph...)
Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)=C(C2)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:26,TLB:26:24:7:3.4.2,THB:45:3:7:8.24.25,9:8:7:3.4.2,(12.06,-12.12,;11.66,-10.63,;13.38,-10.97,;13.92,-9.5,;12.81,-10.12,;11,-9.79,;9.51,-10.19,;10.46,-11.26,;10.28,-8.29,;8.74,-8.23,;8.02,-6.87,;7.92,-9.53,;6.38,-9.48,;5.57,-10.78,;6.29,-12.13,;5.48,-13.44,;3.94,-13.39,;3.21,-12.02,;1.68,-11.97,;4.03,-10.72,;3.31,-9.36,;8.64,-10.89,;8.59,-12.43,;9.95,-11.71,;11.4,-7.93,;11.93,-8.91,;12.23,-7.52,;13.77,-7.53,;14.54,-6.19,;13.76,-4.86,;14.53,-3.52,;16.07,-3.51,;16.83,-2.18,;18.37,-2.17,;19.14,-.83,;18.37,.48,;16.83,.48,;19.12,1.81,;20.67,1.83,;21.43,3.17,;21.45,.5,;20.68,-.83,;21.45,-2.17,;12.22,-4.87,;11.46,-6.2,;15.22,-8.67,;16.58,-9.39,;15.16,-7.14,)|
Show InChI InChI=1S/C35H35Cl4N3O4/c1-20-14-29(37)34(30(38)15-20)46-13-12-45-26-10-6-22(7-11-26)27-16-24-18-41(21(2)43)19-31(40-24)32(27)35(44)42(25-8-9-25)17-23-4-3-5-28(36)33(23)39/h3-7,10-11,14-15,24-25,31,40H,8-9,12-13,16-19H2,1-2H3/t24-,31-/m1/s1
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n/an/a 7.10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259451
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-bromo-5-fluoro-phenoxy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cc(F)ccc2Br)cc1 |r,wU:9.11,wD:5.12,c:7,(14.57,-10.58,;13.21,-9.87,;13.15,-8.33,;11.91,-10.69,;11.37,-12.16,;9.65,-11.82,;10.01,-10.26,;9.72,-9.45,;8.27,-9.48,;8.99,-10.98,;10.8,-11.31,;8.46,-12.45,;6.73,-9.42,;6.01,-8.06,;5.91,-10.72,;4.38,-10.67,;3.56,-11.97,;4.29,-13.32,;3.48,-14.63,;1.93,-14.58,;1.21,-13.22,;-.33,-13.16,;2.02,-11.91,;1.31,-10.55,;6.64,-12.09,;6.59,-13.62,;7.95,-12.9,;10.23,-8.72,;11.77,-8.72,;12.53,-7.38,;11.76,-6.05,;12.52,-4.71,;14.06,-4.71,;14.83,-3.37,;16.37,-3.36,;17.13,-2.02,;18.68,-2.03,;19.44,-.69,;20.98,-.69,;18.67,.63,;17.12,.61,;16.36,-.71,;14.82,-.72,;10.21,-6.06,;9.45,-7.39,)|
Show InChI InChI=1S/C34H33BrCl2FN3O4/c1-20(42)40-18-24-16-27(21-5-10-26(11-6-21)44-13-14-45-31-15-23(38)7-12-28(31)35)32(30(19-40)39-24)34(43)41(25-8-9-25)17-22-3-2-4-29(36)33(22)37/h2-7,10-12,15,24-25,30,39H,8-9,13-14,16-19H2,1H3/t24-,30-/m1/s1
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n/an/a 582n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259450
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-methoxy-phenoxy)-ethox...)
Show SMILES COc1ccccc1OCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 |r,t:20,TLB:15:18:26:22.21.23,27:22:26:19.18.25,THB:30:19:26:22.21.23|
Show InChI InChI=1S/C35H37Cl2N3O5/c1-22(41)39-20-25-18-28(23-10-14-27(15-11-23)44-16-17-45-32-9-4-3-8-31(32)43-2)33(30(21-39)38-25)35(42)40(26-12-13-26)19-24-6-5-7-29(36)34(24)37/h3-11,14-15,25-26,30,38H,12-13,16-21H2,1-2H3/t25-,30-/m1/s1
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n/an/a 415n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259449
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(4-chloro-phenoxy)-ethoxy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccc(Cl)cc2)cc1 |r,wU:9.11,wD:5.12,c:7,(14.49,-10.58,;13.13,-9.87,;13.07,-8.33,;11.83,-10.69,;11.29,-12.16,;9.57,-11.82,;9.95,-10.38,;9.6,-9.5,;8.19,-9.48,;8.91,-10.98,;10.72,-11.32,;8.37,-12.45,;6.65,-9.42,;5.93,-8.06,;5.83,-10.73,;4.29,-10.67,;3.47,-11.98,;4.2,-13.32,;3.39,-14.63,;1.84,-14.58,;1.12,-13.22,;-.42,-13.16,;1.94,-11.91,;1.22,-10.55,;6.55,-12.09,;6.5,-13.62,;7.86,-12.9,;10.14,-8.72,;11.68,-8.72,;12.45,-7.38,;11.67,-6.05,;12.44,-4.71,;13.98,-4.7,;14.74,-3.37,;16.28,-3.36,;17.05,-2.02,;18.6,-2.02,;19.36,-.69,;18.58,.64,;19.35,1.97,;17.04,.62,;16.28,-.71,;10.13,-6.06,;9.37,-7.39,)|
Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-5-11-27(12-6-22)43-15-16-44-28-13-7-24(35)8-14-28)32(31(20-39)38-25)34(42)40(26-9-10-26)18-23-3-2-4-30(36)33(23)37/h2-8,11-14,25-26,31,38H,9-10,15-20H2,1H3/t25-,31-/m1/s1
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n/an/a 694n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259448
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-phenoxy)-ethoxy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cccc(Cl)c2)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(15.38,-10.7,;14.01,-9.98,;13.95,-8.44,;12.71,-10.81,;12.17,-12.28,;10.45,-11.94,;10.83,-10.38,;10.36,-9.56,;9.07,-9.59,;9.79,-11.1,;11.6,-11.43,;9.26,-12.57,;7.53,-9.54,;6.81,-8.18,;6.72,-10.84,;5.18,-10.79,;4.36,-12.09,;5.09,-13.44,;4.28,-14.75,;2.73,-14.69,;2.01,-13.33,;.47,-13.28,;2.83,-12.03,;2.11,-10.67,;7.44,-12.2,;7.39,-13.74,;8.75,-13.02,;11.03,-8.83,;12.57,-8.83,;13.33,-7.5,;12.56,-6.17,;13.32,-4.83,;14.86,-4.82,;15.63,-3.48,;17.17,-3.48,;17.93,-2.14,;17.16,-.82,;17.92,.5,;19.47,.52,;20.24,-.81,;21.73,-1.21,;19.48,-2.14,;11.01,-6.18,;10.25,-7.51,)|
Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-8-12-27(13-9-22)43-14-15-44-28-6-3-5-24(35)16-28)32(31(20-39)38-25)34(42)40(26-10-11-26)18-23-4-2-7-30(36)33(23)37/h2-9,12-13,16,25-26,31,38H,10-11,14-15,17-20H2,1H3/t25-,31-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259447
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-phenoxy)-ethoxy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccccc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(13.19,-10.07,;11.82,-9.35,;11.76,-7.81,;10.52,-10.18,;9.98,-11.65,;8.26,-11.31,;8.67,-9.91,;8.26,-8.98,;6.88,-8.96,;7.6,-10.47,;9.41,-10.8,;7.07,-11.94,;5.34,-8.91,;4.62,-7.55,;4.52,-10.21,;2.98,-10.16,;2.17,-11.46,;2.9,-12.81,;2.08,-14.12,;.54,-14.07,;-.18,-12.7,;-1.72,-12.65,;.63,-11.4,;-.08,-10.04,;5.25,-11.57,;5.2,-13.11,;6.56,-12.39,;8.84,-8.2,;10.38,-8.2,;11.14,-6.87,;10.37,-5.54,;11.13,-4.2,;12.67,-4.19,;13.44,-2.85,;14.98,-2.85,;15.74,-1.51,;14.97,-.19,;15.73,1.13,;17.28,1.15,;18.05,-.18,;17.29,-1.51,;18.06,-2.85,;8.82,-5.55,;8.06,-6.88,)|
Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-24-17-27(22-9-13-26(14-10-22)43-15-16-44-31-8-3-2-6-28(31)35)32(30(20-39)38-24)34(42)40(25-11-12-25)18-23-5-4-7-29(36)33(23)37/h2-10,13-14,24-25,30,38H,11-12,15-20H2,1H3/t24-,30-/m1/s1
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n/an/a 384n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259446
PNG
((1R,5S)-3-Acetyl-7-[4-(2-phenoxy-ethoxy)-phenyl]-3...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccccc2)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(13.02,-9.18,;11.66,-8.47,;11.59,-6.93,;10.35,-9.29,;9.82,-10.76,;8.1,-10.42,;8.49,-9.21,;7.91,-8.65,;6.72,-8.08,;7.43,-9.58,;9.24,-9.91,;6.9,-11.05,;5.18,-8.02,;4.46,-6.66,;4.36,-9.32,;2.82,-9.27,;2,-10.57,;2.73,-11.92,;1.92,-13.23,;.37,-13.18,;-.35,-11.81,;-1.89,-11.76,;.47,-10.51,;-.25,-9.15,;5.08,-10.68,;5.03,-12.22,;6.39,-11.5,;8.67,-7.32,;10.21,-7.32,;10.98,-5.98,;10.2,-4.65,;10.97,-3.31,;12.51,-3.3,;13.27,-1.97,;14.81,-1.96,;15.58,-.62,;17.12,-.62,;17.89,.71,;17.11,2.04,;15.56,2.02,;14.81,.69,;8.65,-4.66,;7.9,-5.99,)|
Show InChI InChI=1S/C34H35Cl2N3O4/c1-22(40)38-20-25-18-29(23-10-14-28(15-11-23)43-17-16-42-27-7-3-2-4-8-27)32(31(21-38)37-25)34(41)39(26-12-13-26)19-24-6-5-9-30(35)33(24)36/h2-11,14-15,25-26,31,37H,12-13,16-21H2,1H3/t25-,31-/m1/s1
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n/an/a 590n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259431
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(C)c1C)C1CC1 |r,wU:22.31,wD:26.30,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:32:21:28:24.23.25,(20.07,-.99,;20.84,.34,;20.06,1.68,;20.83,3.01,;20.05,4.34,;18.5,4.32,;17.75,2.99,;18.52,1.68,;17.75,.34,;16.21,.33,;15.45,-1,;13.91,-1.01,;13.14,-2.35,;11.6,-2.35,;10.84,-3.69,;11.61,-5.02,;10.85,-6.36,;9.31,-6.36,;8.53,-5.04,;9.29,-3.7,;8.43,-7.11,;7.35,-7.12,;8.07,-8.63,;9.88,-8.96,;10.99,-8.33,;10.45,-9.8,;8.73,-9.46,;9.08,-8.04,;7.54,-10.09,;12.29,-7.51,;13.66,-8.22,;12.23,-5.97,;5.82,-7.06,;5.09,-5.7,;5,-8.37,;3.46,-8.31,;2.64,-9.62,;3.37,-10.97,;2.56,-12.27,;1.01,-12.22,;.29,-10.86,;-1.25,-10.8,;1.11,-9.55,;.39,-8.19,;5.72,-9.73,;5.67,-11.26,;7.03,-10.54,)|
Show InChI InChI=1S/C39H47N3O5/c1-26-9-7-11-30(27(26)2)22-42(33-15-16-33)39(44)38-35(21-32-23-41(28(3)43)24-36(38)40-32)29-13-17-34(18-14-29)47-20-8-19-46-25-31-10-5-6-12-37(31)45-4/h5-7,9-14,17-18,32-33,36,40H,8,15-16,19-25H2,1-4H3/t32-,36-/m1/s1
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n/an/a 8.80n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in human plasma assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259464
PNG
((1R,5S)-7-{4-[2-(2,6-Dichloro-4-methyl-phenoxy)-et...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(C)c1C)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1 |r,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4|
Show InChI InChI=1S/C37H41Cl2N3O4/c1-22-16-32(38)36(33(39)17-22)46-15-14-45-30-12-8-26(9-13-30)31-18-28-20-41(25(4)43)21-34(40-28)35(31)37(44)42(29-10-11-29)19-27-7-5-6-23(2)24(27)3/h5-9,12-13,16-17,28-29,34,40H,10-11,14-15,18-21H2,1-4H3/t28-,34-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259457
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-3,4-dimethy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(C)c(C)c2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(14.25,-9.56,;12.89,-8.85,;12.82,-7.31,;11.58,-9.67,;11.04,-11.14,;9.33,-10.8,;9.78,-9.61,;9.2,-8.4,;7.95,-8.46,;8.66,-9.96,;10.47,-10.29,;8.13,-11.43,;6.41,-8.4,;5.69,-7.04,;5.59,-9.71,;4.05,-9.65,;3.23,-10.95,;3.96,-12.3,;3.15,-13.61,;1.6,-13.56,;.88,-12.2,;-.66,-12.14,;1.7,-10.89,;.98,-9.53,;6.31,-11.07,;6.26,-12.6,;7.62,-11.88,;9.9,-7.7,;11.44,-7.7,;12.21,-6.36,;11.43,-5.03,;12.2,-3.69,;13.74,-3.68,;14.5,-2.35,;16.04,-2.34,;16.8,-1,;18.35,-1.01,;19.12,-2.34,;19.12,.33,;18.34,1.65,;19.1,3,;16.79,1.64,;16.01,2.96,;16.04,.31,;14.5,.3,;9.88,-5.04,;9.12,-6.37,)|
Show InChI InChI=1S/C36H37Cl4N3O4/c1-20-15-30(38)35(33(39)21(20)2)47-14-13-46-27-11-7-23(8-12-27)28-16-25-18-42(22(3)44)19-31(41-25)32(28)36(45)43(26-9-10-26)17-24-5-4-6-29(37)34(24)40/h4-8,11-12,15,25-26,31,41H,9-10,13-14,16-19H2,1-3H3/t25-,31-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259456
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-3,6-difluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2Cl)cc1 |r,c:7|
Show InChI InChI=1S/C34H32Cl3F2N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(39)12-11-27(38)32(33)37)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259455
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-2,6-difluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(Cl)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(13.85,-9.05,;12.48,-8.33,;12.42,-6.8,;11.18,-9.16,;10.64,-10.63,;8.92,-10.29,;9.37,-8.92,;8.79,-7.93,;7.54,-7.95,;8.26,-9.45,;10.07,-9.78,;7.73,-10.92,;6,-7.89,;5.28,-6.53,;5.19,-9.19,;3.65,-9.14,;2.83,-10.44,;3.56,-11.79,;2.75,-13.1,;1.2,-13.05,;.48,-11.68,;-1.06,-11.63,;1.29,-10.38,;.58,-9.02,;5.91,-10.55,;5.86,-12.09,;7.22,-11.37,;9.5,-7.18,;11.04,-7.18,;11.8,-5.85,;11.03,-4.52,;11.79,-3.18,;13.33,-3.17,;14.1,-1.83,;15.64,-1.83,;16.4,-.49,;17.95,-.49,;18.72,-1.83,;18.71,.84,;17.94,2.17,;16.39,2.15,;15.61,3.48,;15.63,.83,;14.09,.82,;9.48,-4.53,;8.72,-5.86,)|
Show InChI InChI=1S/C34H32Cl3F2N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(36)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)37/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259454
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,3,6-trifluoro-phenoxy)...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(F)ccc(F)c2F)cc1 |r,wU:9.11,wD:5.12,c:7,(14.43,-10.15,;13.07,-9.44,;13,-7.9,;11.76,-10.26,;11.22,-11.73,;9.51,-11.39,;9.9,-9.97,;9.6,-9.03,;8.13,-9.05,;8.84,-10.56,;10.65,-10.89,;8.31,-12.02,;6.59,-8.99,;5.86,-7.63,;5.77,-10.3,;4.23,-10.24,;3.41,-11.55,;4.14,-12.9,;3.33,-14.2,;1.78,-14.15,;1.06,-12.79,;-.48,-12.73,;1.88,-11.48,;1.16,-10.12,;6.49,-11.66,;6.44,-13.2,;7.8,-12.47,;10.08,-8.29,;11.62,-8.29,;12.39,-6.95,;11.61,-5.62,;12.38,-4.28,;13.92,-4.28,;14.68,-2.94,;16.22,-2.93,;16.98,-1.59,;18.53,-1.6,;19.3,-2.93,;19.3,-.26,;18.52,1.06,;16.97,1.04,;16.19,2.37,;16.22,-.28,;14.68,-.29,;10.06,-5.63,;9.3,-6.97,)|
Show InChI InChI=1S/C34H32Cl2F3N3O4/c1-19(43)41-17-22-15-25(20-5-9-24(10-6-20)45-13-14-46-33-28(38)12-11-27(37)32(33)39)30(29(18-41)40-22)34(44)42(23-7-8-23)16-21-3-2-4-26(35)31(21)36/h2-6,9-12,22-23,29,40H,7-8,13-18H2,1H3/t22-,29-/m1/s1
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n/an/a 0.790n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259453
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-fluoro-ph...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2c(Cl)cc(F)cc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(17.22,-10.23,;15.86,-9.52,;15.8,-7.98,;14.56,-10.34,;14.02,-11.81,;12.3,-11.47,;12.75,-10.08,;12.22,-9.1,;10.92,-9.13,;11.64,-10.63,;13.45,-10.96,;11.1,-12.1,;9.38,-9.07,;8.66,-7.71,;8.56,-10.38,;7.02,-10.32,;6.2,-11.63,;6.93,-12.97,;6.12,-14.28,;4.58,-14.23,;3.85,-12.87,;2.31,-12.81,;4.67,-11.56,;3.95,-10.2,;9.28,-11.74,;9.23,-13.27,;10.59,-12.55,;12.87,-8.37,;14.41,-8.37,;15.18,-7.03,;14.4,-5.7,;15.17,-4.36,;16.71,-4.35,;17.47,-3.02,;19.01,-3.01,;19.78,-1.67,;19.01,-.36,;17.47,-.36,;19.77,.97,;21.31,.99,;22.07,2.33,;22.09,-.34,;21.33,-1.67,;22.1,-3.01,;12.86,-5.71,;12.1,-7.04,)|
Show InChI InChI=1S/C34H32Cl4FN3O4/c1-19(43)41-17-23-15-26(20-5-9-25(10-6-20)45-11-12-46-33-28(36)13-22(39)14-29(33)37)31(30(18-41)40-23)34(44)42(24-7-8-24)16-21-3-2-4-27(35)32(21)38/h2-6,9-10,13-14,23-24,30,40H,7-8,11-12,15-18H2,1H3/t23-,30-/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259452
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2,6-dichloro-4-methyl-ph...)
Show SMILES [H][C@@]12CN(C[C@@]([H])(N1)C(C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)=C(C2)c1ccc(OCCOc2c(Cl)cc(C)cc2Cl)cc1)C(C)=O |r,wU:1.0,wD:5.5,c:26,TLB:26:24:7:3.4.2,THB:45:3:7:8.24.25,9:8:7:3.4.2,(12.06,-12.12,;11.66,-10.63,;13.38,-10.97,;13.92,-9.5,;12.81,-10.12,;11,-9.79,;9.51,-10.19,;10.46,-11.26,;10.28,-8.29,;8.74,-8.23,;8.02,-6.87,;7.92,-9.53,;6.38,-9.48,;5.57,-10.78,;6.29,-12.13,;5.48,-13.44,;3.94,-13.39,;3.21,-12.02,;1.68,-11.97,;4.03,-10.72,;3.31,-9.36,;8.64,-10.89,;8.59,-12.43,;9.95,-11.71,;11.4,-7.93,;11.93,-8.91,;12.23,-7.52,;13.77,-7.53,;14.54,-6.19,;13.76,-4.86,;14.53,-3.52,;16.07,-3.51,;16.83,-2.18,;18.37,-2.17,;19.14,-.83,;18.37,.48,;16.83,.48,;19.12,1.81,;20.67,1.83,;21.43,3.17,;21.45,.5,;20.68,-.83,;21.45,-2.17,;12.22,-4.87,;11.46,-6.2,;15.22,-8.67,;16.58,-9.39,;15.16,-7.14,)|
Show InChI InChI=1S/C35H35Cl4N3O4/c1-20-14-29(37)34(30(38)15-20)46-13-12-45-26-10-6-22(7-11-26)27-16-24-18-41(21(2)43)19-31(40-24)32(27)35(44)42(25-8-9-25)17-23-4-3-5-28(36)33(23)39/h3-7,10-11,14-15,24-25,31,40H,8-9,12-13,16-19H2,1-2H3/t24-,31-/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259451
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-bromo-5-fluoro-phenoxy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cc(F)ccc2Br)cc1 |r,wU:9.11,wD:5.12,c:7,(14.57,-10.58,;13.21,-9.87,;13.15,-8.33,;11.91,-10.69,;11.37,-12.16,;9.65,-11.82,;10.01,-10.26,;9.72,-9.45,;8.27,-9.48,;8.99,-10.98,;10.8,-11.31,;8.46,-12.45,;6.73,-9.42,;6.01,-8.06,;5.91,-10.72,;4.38,-10.67,;3.56,-11.97,;4.29,-13.32,;3.48,-14.63,;1.93,-14.58,;1.21,-13.22,;-.33,-13.16,;2.02,-11.91,;1.31,-10.55,;6.64,-12.09,;6.59,-13.62,;7.95,-12.9,;10.23,-8.72,;11.77,-8.72,;12.53,-7.38,;11.76,-6.05,;12.52,-4.71,;14.06,-4.71,;14.83,-3.37,;16.37,-3.36,;17.13,-2.02,;18.68,-2.03,;19.44,-.69,;20.98,-.69,;18.67,.63,;17.12,.61,;16.36,-.71,;14.82,-.72,;10.21,-6.06,;9.45,-7.39,)|
Show InChI InChI=1S/C34H33BrCl2FN3O4/c1-20(42)40-18-24-16-27(21-5-10-26(11-6-21)44-13-14-45-31-15-23(38)7-12-28(31)35)32(30(19-40)39-24)34(43)41(25-8-9-25)17-22-3-2-4-29(36)33(22)37/h2-7,10-12,15,24-25,30,39H,8-9,13-14,16-19H2,1H3/t24-,30-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259450
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-methoxy-phenoxy)-ethox...)
Show SMILES COc1ccccc1OCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1 |r,t:20,TLB:15:18:26:22.21.23,27:22:26:19.18.25,THB:30:19:26:22.21.23|
Show InChI InChI=1S/C35H37Cl2N3O5/c1-22(41)39-20-25-18-28(23-10-14-27(15-11-23)44-16-17-45-32-9-4-3-8-31(32)43-2)33(30(21-39)38-25)35(42)40(26-12-13-26)19-24-6-5-7-29(36)34(24)37/h3-11,14-15,25-26,30,38H,12-13,16-21H2,1-2H3/t25-,30-/m1/s1
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n/an/a 6.60n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259449
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(4-chloro-phenoxy)-ethoxy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccc(Cl)cc2)cc1 |r,wU:9.11,wD:5.12,c:7,(14.49,-10.58,;13.13,-9.87,;13.07,-8.33,;11.83,-10.69,;11.29,-12.16,;9.57,-11.82,;9.95,-10.38,;9.6,-9.5,;8.19,-9.48,;8.91,-10.98,;10.72,-11.32,;8.37,-12.45,;6.65,-9.42,;5.93,-8.06,;5.83,-10.73,;4.29,-10.67,;3.47,-11.98,;4.2,-13.32,;3.39,-14.63,;1.84,-14.58,;1.12,-13.22,;-.42,-13.16,;1.94,-11.91,;1.22,-10.55,;6.55,-12.09,;6.5,-13.62,;7.86,-12.9,;10.14,-8.72,;11.68,-8.72,;12.45,-7.38,;11.67,-6.05,;12.44,-4.71,;13.98,-4.7,;14.74,-3.37,;16.28,-3.36,;17.05,-2.02,;18.6,-2.02,;19.36,-.69,;18.58,.64,;19.35,1.97,;17.04,.62,;16.28,-.71,;10.13,-6.06,;9.37,-7.39,)|
Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-5-11-27(12-6-22)43-15-16-44-28-13-7-24(35)8-14-28)32(31(20-39)38-25)34(42)40(26-9-10-26)18-23-3-2-4-30(36)33(23)37/h2-8,11-14,25-26,31,38H,9-10,15-20H2,1H3/t25-,31-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259448
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(3-chloro-phenoxy)-ethoxy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2cccc(Cl)c2)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(15.38,-10.7,;14.01,-9.98,;13.95,-8.44,;12.71,-10.81,;12.17,-12.28,;10.45,-11.94,;10.83,-10.38,;10.36,-9.56,;9.07,-9.59,;9.79,-11.1,;11.6,-11.43,;9.26,-12.57,;7.53,-9.54,;6.81,-8.18,;6.72,-10.84,;5.18,-10.79,;4.36,-12.09,;5.09,-13.44,;4.28,-14.75,;2.73,-14.69,;2.01,-13.33,;.47,-13.28,;2.83,-12.03,;2.11,-10.67,;7.44,-12.2,;7.39,-13.74,;8.75,-13.02,;11.03,-8.83,;12.57,-8.83,;13.33,-7.5,;12.56,-6.17,;13.32,-4.83,;14.86,-4.82,;15.63,-3.48,;17.17,-3.48,;17.93,-2.14,;17.16,-.82,;17.92,.5,;19.47,.52,;20.24,-.81,;21.73,-1.21,;19.48,-2.14,;11.01,-6.18,;10.25,-7.51,)|
Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-25-17-29(22-8-12-27(13-9-22)43-14-15-44-28-6-3-5-24(35)16-28)32(31(20-39)38-25)34(42)40(26-10-11-26)18-23-4-2-7-30(36)33(23)37/h2-9,12-13,16,25-26,31,38H,10-11,14-15,17-20H2,1H3/t25-,31-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259447
PNG
((1R,5S)-3-Acetyl-7-{4-[2-(2-chloro-phenoxy)-ethoxy...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccccc2Cl)cc1 |r,wU:9.11,wD:5.12,c:7,(13.19,-10.07,;11.82,-9.35,;11.76,-7.81,;10.52,-10.18,;9.98,-11.65,;8.26,-11.31,;8.67,-9.91,;8.26,-8.98,;6.88,-8.96,;7.6,-10.47,;9.41,-10.8,;7.07,-11.94,;5.34,-8.91,;4.62,-7.55,;4.52,-10.21,;2.98,-10.16,;2.17,-11.46,;2.9,-12.81,;2.08,-14.12,;.54,-14.07,;-.18,-12.7,;-1.72,-12.65,;.63,-11.4,;-.08,-10.04,;5.25,-11.57,;5.2,-13.11,;6.56,-12.39,;8.84,-8.2,;10.38,-8.2,;11.14,-6.87,;10.37,-5.54,;11.13,-4.2,;12.67,-4.19,;13.44,-2.85,;14.98,-2.85,;15.74,-1.51,;14.97,-.19,;15.73,1.13,;17.28,1.15,;18.05,-.18,;17.29,-1.51,;18.06,-2.85,;8.82,-5.55,;8.06,-6.88,)|
Show InChI InChI=1S/C34H34Cl3N3O4/c1-21(41)39-19-24-17-27(22-9-13-26(14-10-22)43-15-16-44-31-8-3-2-6-28(31)35)32(30(20-39)38-24)34(42)40(25-11-12-25)18-23-5-4-7-29(36)33(23)37/h2-10,13-14,24-25,30,38H,11-12,15-20H2,1H3/t24-,30-/m1/s1
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n/an/a 4.90n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259446
PNG
((1R,5S)-3-Acetyl-7-[4-(2-phenoxy-ethoxy)-phenyl]-3...)
Show SMILES CC(=O)N1C[C@H]2CC(=C([C@@H](C1)N2)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(OCCOc2ccccc2)cc1 |r,wU:9.11,wD:5.12,c:7,TLB:27:7:11:3.10.4,1:3:11:8.7.6,THB:12:8:11:3.10.4,(13.02,-9.18,;11.66,-8.47,;11.59,-6.93,;10.35,-9.29,;9.82,-10.76,;8.1,-10.42,;8.49,-9.21,;7.91,-8.65,;6.72,-8.08,;7.43,-9.58,;9.24,-9.91,;6.9,-11.05,;5.18,-8.02,;4.46,-6.66,;4.36,-9.32,;2.82,-9.27,;2,-10.57,;2.73,-11.92,;1.92,-13.23,;.37,-13.18,;-.35,-11.81,;-1.89,-11.76,;.47,-10.51,;-.25,-9.15,;5.08,-10.68,;5.03,-12.22,;6.39,-11.5,;8.67,-7.32,;10.21,-7.32,;10.98,-5.98,;10.2,-4.65,;10.97,-3.31,;12.51,-3.3,;13.27,-1.97,;14.81,-1.96,;15.58,-.62,;17.12,-.62,;17.89,.71,;17.11,2.04,;15.56,2.02,;14.81,.69,;8.65,-4.66,;7.9,-5.99,)|
Show InChI InChI=1S/C34H35Cl2N3O4/c1-22(40)38-20-25-18-29(23-10-14-28(15-11-23)43-17-16-42-27-7-3-2-4-8-27)32(31(21-38)37-25)34(41)39(26-12-13-26)19-24-6-5-9-30(35)33(24)36/h2-11,14-15,25-26,31,37H,12-13,16-21H2,1H3/t25-,31-/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50259431
PNG
((1R,5S)-3-Acetyl-7-{4-[3-(2-methoxy-benzyloxy)-pro...)
Show SMILES COc1ccccc1COCCCOc1ccc(cc1)C1=C([C@H]2CN(C[C@@H](C1)N2)C(C)=O)C(=O)N(Cc1cccc(C)c1C)C1CC1 |r,wU:22.31,wD:26.30,t:22,TLB:17:20:28:24.23.25,29:24:28:21.20.27,THB:32:21:28:24.23.25,(20.07,-.99,;20.84,.34,;20.06,1.68,;20.83,3.01,;20.05,4.34,;18.5,4.32,;17.75,2.99,;18.52,1.68,;17.75,.34,;16.21,.33,;15.45,-1,;13.91,-1.01,;13.14,-2.35,;11.6,-2.35,;10.84,-3.69,;11.61,-5.02,;10.85,-6.36,;9.31,-6.36,;8.53,-5.04,;9.29,-3.7,;8.43,-7.11,;7.35,-7.12,;8.07,-8.63,;9.88,-8.96,;10.99,-8.33,;10.45,-9.8,;8.73,-9.46,;9.08,-8.04,;7.54,-10.09,;12.29,-7.51,;13.66,-8.22,;12.23,-5.97,;5.82,-7.06,;5.09,-5.7,;5,-8.37,;3.46,-8.31,;2.64,-9.62,;3.37,-10.97,;2.56,-12.27,;1.01,-12.22,;.29,-10.86,;-1.25,-10.8,;1.11,-9.55,;.39,-8.19,;5.72,-9.73,;5.67,-11.26,;7.03,-10.54,)|
Show InChI InChI=1S/C39H47N3O5/c1-26-9-7-11-30(27(26)2)22-42(33-15-16-33)39(44)38-35(21-32-23-41(28(3)43)24-36(38)40-32)29-13-17-34(18-14-29)47-20-8-19-46-25-31-10-5-6-12-37(31)45-4/h5-7,9-14,17-18,32-33,36,40H,8,15-16,19-25H2,1-4H3/t32-,36-/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant rennin in buffer assessed as accumulation of angiotensin 1 using human tetradecapeptide by immunoassay

J Med Chem 52: 3689-702 (2009)


Article DOI: 10.1021/jm900022f
BindingDB Entry DOI: 10.7270/Q2PC3391
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Renin


(Homo sapiens (Human))		BDBM50330355
PNG
((1R,5S)-N-cyclopropyl-7-(4-(2-(2,6-dichloro-4-meth...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)C2=C([C@H]3CNC[C@@H](C2)N3)C(=O)N(Cc2cccc(C)c2C)C2CC2)c(Cl)c1 |r,t:17|
Show InChI InChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in buffer

J Med Chem 53: 7490-520 (2010)


Article DOI: 10.1021/jm901885s
BindingDB Entry DOI: 10.7270/Q2S75GKG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)