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21 similar compounds to monomer 50289271

Compile data set for download or QSAR
Wt: 473.6
BDBM50022594
Wt: 459.5
BDBM50022874
Wt: 433.5
BDBM50022880
Wt: 555.7
BDBM50022881
Wt: 504.6
BDBM50040000
Wt: 504.6
BDBM50040009
Wt: 505.6
BDBM50079822
Wt: 491.5
BDBM50079823
Wt: 505.6
BDBM50079827
Wt: 547.6
BDBM50079829
Wt: 533.7
BDBM50079830
Wt: 505.6
BDBM50079839
Wt: 505.6
BDBM50079840
Wt: 518.6
BDBM50285095
Wt: 553.6
BDBM50289254
Displayed 1 to 15 (of 21 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50022594,50022874,50022880,50022881,50040000,50040009,50079822,50079823,50079827,50079829,50079830,50079839,50079840,50285095,50289254   
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
Calpain1/2


(Homo sapiens (Human))
BDBM50040009
PNG
(CHEMBL101791 | {(S)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22-/m0/s1
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61n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040000
PNG
(CHEMBL327974 | {(R)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22+/m0/s1
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93n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022594
PNG
(CHEMBL356842 | {1-[1-(2-Cyclohexyl-1-formyl-ethylc...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C=O
Show InChI InChI=1S/C26H39N3O5/c1-18(23(31)28-21(17-30)15-19-11-7-5-8-12-19)27-24(32)22(16-20-13-9-6-10-14-20)29-25(33)34-26(2,3)4/h6,9-10,13-14,17-19,21-22H,5,7-8,11-12,15-16H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t18-,21-,22-/m0/s1
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n/an/a 460n/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)


Article DOI: 10.1021/jm00398a008
BindingDB Entry DOI: 10.7270/Q2NK3D1X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022874
PNG
(1N-[1-cyclohexyl(formyl)methylcarbamoyl-(1S)-ethyl...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C1CCCCC1
Show InChI InChI=1S/C25H37N3O5/c1-17(22(30)27-21(16-29)19-13-9-6-10-14-19)26-23(31)20(15-18-11-7-5-8-12-18)28-24(32)33-25(2,3)4/h5,7-8,11-12,16-17,19-21H,6,9-10,13-15H2,1-4H3,(H,26,31)(H,27,30)(H,28,32)/t17-,20-,21+/m0/s1
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n/an/a 1.00E+3n/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)


Article DOI: 10.1021/jm00398a008
BindingDB Entry DOI: 10.7270/Q2NK3D1X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022881
PNG
(1N-[1-[2,2-dicyclohexyl-1-formyl-(1S)-ethylcarbamo...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C32H49N3O5/c1-22(33-30(38)26(20-23-14-8-5-9-15-23)35-31(39)40-32(2,3)4)29(37)34-27(21-36)28(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5,8-9,14-15,21-22,24-28H,6-7,10-13,16-20H2,1-4H3,(H,33,38)(H,34,37)(H,35,39)/t22-,26-,27+/m0/s1
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n/an/a 4.00E+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)


Article DOI: 10.1021/jm00398a008
BindingDB Entry DOI: 10.7270/Q2NK3D1X
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022880
PNG
(1N-[1-[1-formyl-3-methyl-(1S)-butylcarbamoyl]-(1S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C=O
Show InChI InChI=1S/C23H35N3O5/c1-15(2)12-18(14-27)25-20(28)16(3)24-21(29)19(13-17-10-8-7-9-11-17)26-22(30)31-23(4,5)6/h7-11,14-16,18-19H,12-13H2,1-6H3,(H,24,29)(H,25,28)(H,26,30)/t16-,18-,19-/m0/s1
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n/an/a 2.00E+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)


Article DOI: 10.1021/jm00398a008
BindingDB Entry DOI: 10.7270/Q2NK3D1X
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079822
PNG
(CHEMBL303059 | [(S)-1-((S)-1-{(S)-1-[((S)-1-Carbam...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C25H39N5O6/c1-7-36-25(35)29-19(14-18-11-9-8-10-12-18)23(33)27-16(4)22(32)28-17(5)24(34)30(6)20(21(26)31)13-15(2)3/h8-12,15-17,19-20H,7,13-14H2,1-6H3,(H2,26,31)(H,27,33)(H,28,32)(H,29,35)/t16-,17-,19-,20-/m0/s1
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n/an/a 8.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079823
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C24H37N5O6/c1-6-35-24(34)29-19(13-17-10-8-7-9-11-17)23(33)27-15(4)21(31)26-16(5)22(32)28-18(20(25)30)12-14(2)3/h7-11,14-16,18-19H,6,12-13H2,1-5H3,(H2,25,30)(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t15-,16-,18-,19-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079827
PNG
(CHEMBL63981 | [(S)-1-((S)-1-{[(S)-1-((S)-1-Carbamo...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C25H39N5O6/c1-7-36-25(35)29-20(14-18-11-9-8-10-12-18)23(33)27-16(4)24(34)30(6)17(5)22(32)28-19(21(26)31)13-15(2)3/h8-12,15-17,19-20H,7,13-14H2,1-6H3,(H2,26,31)(H,27,33)(H,28,32)(H,29,35)/t16-,17-,19-,20-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079829
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H45N5O6/c1-7-12-20(25(35)31-21(24(29)34)15-17(3)4)30-27(37)23(18(5)6)33-26(36)22(32-28(38)39-8-2)16-19-13-10-9-11-14-19/h9-11,13-14,17-18,20-23H,7-8,12,15-16H2,1-6H3,(H2,29,34)(H,30,37)(H,31,35)(H,32,38)(H,33,36)/t20-,21-,22-,23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079830
PNG
(CHEMBL414178 | [(S)-1-((S)-1-{[(S)-1-((S)-1-Carbam...)
Show SMILES CCC[C@H](NC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C28H47N5O5/c1-7-12-21(26(35)31-22(25(29)34)15-18(3)4)30-17-24(19(5)6)32-27(36)23(33-28(37)38-8-2)16-20-13-10-9-11-14-20/h9-11,13-14,18-19,21-24,30H,7-8,12,15-17H2,1-6H3,(H2,29,34)(H,31,35)(H,32,36)(H,33,37)/t21-,22-,23-,24+/m0/s1
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n/an/a 4.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079839
PNG
(CHEMBL68277 | [(S)-1-({(S)-1-[(S)-1-((S)-1-Carbamo...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C25H39N5O6/c1-7-36-25(35)29-20(14-18-11-9-8-10-12-18)24(34)30(6)17(5)23(33)27-16(4)22(32)28-19(21(26)31)13-15(2)3/h8-12,15-17,19-20H,7,13-14H2,1-6H3,(H2,26,31)(H,27,33)(H,28,32)(H,29,35)/t16-,17-,19-,20-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
MHC class II


(Rattus norvegicus)
BDBM50079840
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-but...)
Show SMILES CCOC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C25H39N5O6/c1-7-36-25(35)30(6)20(14-18-11-9-8-10-12-18)24(34)28-16(4)22(32)27-17(5)23(33)29-19(21(26)31)13-15(2)3/h8-12,15-17,19-20H,7,13-14H2,1-6H3,(H2,26,31)(H,27,32)(H,28,34)(H,29,33)/t16-,17-,19-,20-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purifie...


Bioorg Med Chem Lett 9: 2109-14 (1999)


Article DOI: 10.1016/s0960-894x(99)00333-9
BindingDB Entry DOI: 10.7270/Q2NZ86TF
More data for this
Ligand-Target Pair
HLA class II histocompatibility antigen DRB1-1


(Homo sapiens (Human))
BDBM50289254
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-2-phenyl-eth...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C29H39N5O6/c1-5-40-29(39)33-23(17-21-14-10-7-11-15-21)27(37)34-24(18(2)3)28(38)31-19(4)26(36)32-22(25(30)35)16-20-12-8-6-9-13-20/h6-15,18-19,22-24H,5,16-17H2,1-4H3,(H2,30,35)(H,31,38)(H,32,36)(H,33,39)(H,34,37)/t19-,22-,23-,24-/m0/s1
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n/an/a 920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for ...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Human leukocyte antigen DR beta chain


(Homo sapiens (Human))
BDBM50289254
PNG
(((S)-1-{(S)-1-[(S)-1-((S)-1-Carbamoyl-2-phenyl-eth...)
Show SMILES CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C29H39N5O6/c1-5-40-29(39)33-23(17-21-14-10-7-11-15-21)27(37)34-24(18(2)3)28(38)31-19(4)26(36)32-22(25(30)35)16-20-12-8-6-9-13-20/h6-15,18-19,22-24H,5,16-17H2,1-4H3,(H2,30,35)(H,31,38)(H,32,36)(H,33,39)(H,34,37)/t19-,22-,23-,24-/m0/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II...


Bioorg Med Chem Lett 7: 19-24 (1997)


Article DOI: 10.1016/S0960-894X(96)00579-3
BindingDB Entry DOI: 10.7270/Q2Q52PMZ
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50285095
PNG
((2-Methyl-1-{3-methyl-1-[1-(2-oxo-ethylcarbamoyl)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
Show InChI InChI=1S/C27H42N4O6/c1-17(2)15-20(30-25(35)22(18(3)4)31-26(36)37-27(5,6)7)24(34)29-21(23(33)28-13-14-32)16-19-11-9-8-10-12-19/h8-12,14,17-18,20-22H,13,15-16H2,1-7H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t20-,21-,22-/m0/s1
MMDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

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Article
n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human rhinovirus-14 Protease 3C


Bioorg Med Chem Lett 5: 2021-2026 (1995)


Article DOI: 10.1016/0960-894X(95)00345-T
BindingDB Entry DOI: 10.7270/Q25Q4W2K
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50022594
PNG
(CHEMBL356842 | {1-[1-(2-Cyclohexyl-1-formyl-ethylc...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C=O
Show InChI InChI=1S/C26H39N3O5/c1-18(23(31)28-21(17-30)15-19-11-7-5-8-12-19)27-24(32)22(16-20-13-9-6-10-14-20)29-25(33)34-26(2,3)4/h6,9-10,13-14,17-19,21-22H,5,7-8,11-12,15-16H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t18-,21-,22-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PubMed
n/an/a 450n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against renin at 10e-5 (M)


J Med Chem 31: 2264-76 (1989)


Article DOI: 10.1021/jm00120a005
BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair