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4 similar compounds to monomer 50402348

Compile data set for download or QSAR
Wt: 654.9
BDBM50005312
Wt: 628.8
BDBM50005321
Wt: 754.0
BDBM50084640
Wt: 725.0
BDBM50084618

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50005312,50005321,50084640,50084618   
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))
BDBM50005312
PNG
(5-[2-(3-Acetylamino-2-oxo-4-phenyl-piperidin-1-yl)...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CC[C@@H]([C@H](NC(C)=O)C1=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C38H62N4O5/c1-6-8-20-33(42-23-21-30(29-18-14-11-15-19-29)35(38(42)47)40-27(5)43)37(46)41-32(24-28-16-12-10-13-17-28)34(44)25-31(26(3)4)36(45)39-22-9-7-2/h11,14-15,18-19,26,28,30-35,44H,6-10,12-13,16-17,20-25H2,1-5H3,(H,39,45)(H,40,43)(H,41,46)/t30-,31+,32+,33+,34+,35+/m1/s1
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Article
PubMed
n/an/a 21n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50005321
PNG
(5-[2-(2-Acetylamino-3-phenyl-propionylamino)-hexan...)
Show SMILES CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C
Show InChI InChI=1S/C36H60N4O5/c1-6-8-20-30(39-36(45)32(38-26(5)41)23-28-18-14-11-15-19-28)35(44)40-31(22-27-16-12-10-13-17-27)33(42)24-29(25(3)4)34(43)37-21-9-7-2/h11,14-15,18-19,25,27,29-33,42H,6-10,12-13,16-17,20-24H2,1-5H3,(H,37,43)(H,38,41)(H,39,45)(H,40,44)/t29-,30-,31-,32?,33-/m0/s1
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n/an/a 0.840n/an/an/an/a7.4n/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human plasma renin at pH 7.4


J Med Chem 35: 833-46 (1992)


Article DOI: 10.1021/jm00083a006
BindingDB Entry DOI: 10.7270/Q21R6PGB
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084618
PNG
(5-{2-[3-Benzyl-4-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CCCC[C@H](N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC
Show InChI InChI=1S/C41H68N6O5/c1-6-8-19-35(39(50)43-34(27-31-15-11-9-12-16-31)37(48)29-33(30(3)4)38(49)42-20-7-2)46-25-26-47(41(52)45-23-21-44(5)22-24-45)36(40(46)51)28-32-17-13-10-14-18-32/h10,13-14,17-18,30-31,33-37,48H,6-9,11-12,15-16,19-29H2,1-5H3,(H,42,49)(H,43,50)/t33-,34-,35-,36+,37-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against renin.


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084640
PNG
(5-{2-[3-Benzyl-4-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CCCC[C@H](N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCN(C)C
Show InChI InChI=1S/C42H71N7O5/c1-7-8-19-36(48-26-27-49(42(54)47-24-22-46(6)23-25-47)37(41(48)53)29-33-17-13-10-14-18-33)40(52)44-35(28-32-15-11-9-12-16-32)38(50)30-34(31(2)3)39(51)43-20-21-45(4)5/h10,13-14,17-18,31-32,34-38,50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,43,51)(H,44,52)/t34-,35-,36-,37+,38-/m0/s1
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n/an/a 5.80E+4n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50084640
PNG
(5-{2-[3-Benzyl-4-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CCCC[C@H](N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCN(C)C
Show InChI InChI=1S/C42H71N7O5/c1-7-8-19-36(48-26-27-49(42(54)47-24-22-46(6)23-25-47)37(41(48)53)29-33-17-13-10-14-18-33)40(52)44-35(28-32-15-11-9-12-16-32)38(50)30-34(31(2)3)39(51)43-20-21-45(4)5/h10,13-14,17-18,31-32,34-38,50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,43,51)(H,44,52)/t34-,35-,36-,37+,38-/m0/s1
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n/an/a>100n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against renin..


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084618
PNG
(5-{2-[3-Benzyl-4-(4-methyl-piperazine-1-carbonyl)-...)
Show SMILES CCCC[C@H](N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCC
Show InChI InChI=1S/C41H68N6O5/c1-6-8-19-35(39(50)43-34(27-31-15-11-9-12-16-31)37(48)29-33(30(3)4)38(49)42-20-7-2)46-25-26-47(41(52)45-23-21-44(5)22-24-45)36(40(46)51)28-32-17-13-10-14-18-32/h10,13-14,17-18,30-31,33-37,48H,6-9,11-12,15-16,19-29H2,1-5H3,(H,42,49)(H,43,50)/t33-,34-,35-,36+,37-/m0/s1
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n/an/a 770n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin D


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair