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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 613.8
BDBM50368815

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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
Endothelin-converting enzyme 1


(Rattus norvegicus (Rat))
BDBM50368815
PNG
(CHEMBL1791105)
Show SMILES CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C35H55N3O6/c1-10-22(5)29(37-33(42)30(23(6)11-2)38-34(43)44-35(7,8)9)32(41)36-27(31(40)28(39)19-21(3)4)20-25-17-14-16-24-15-12-13-18-26(24)25/h12-18,21-23,27-31,39-40H,10-11,19-20H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)/t22-,23-,27+,28+,29+,30+,31-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 660n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of conversion of big endothelial-1 (Big ET-1) to ET-1 by endothelin converting enzyme(ECE) in rat lung membrane.


J Med Chem 36: 468-78 (1993)


BindingDB Entry DOI: 10.7270/Q2PC331F
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50368815
PNG
(CHEMBL1791105)
Show SMILES CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C35H55N3O6/c1-10-22(5)29(37-33(42)30(23(6)11-2)38-34(43)44-35(7,8)9)32(41)36-27(31(40)28(39)19-21(3)4)20-25-17-14-16-24-15-12-13-18-26(24)25/h12-18,21-23,27-31,39-40H,10-11,19-20H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)/t22-,23-,27+,28+,29+,30+,31-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+4n/an/an/an/a6.0n/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified human renin at pH 6.0.


J Med Chem 36: 468-78 (1993)


BindingDB Entry DOI: 10.7270/Q2PC331F
More data for this
Ligand-Target Pair
Cathepsin D


(Bos taurus)
BDBM50368815
PNG
(CHEMBL1791105)
Show SMILES CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
Show InChI InChI=1S/C35H55N3O6/c1-10-22(5)29(37-33(42)30(23(6)11-2)38-34(43)44-35(7,8)9)32(41)36-27(31(40)28(39)19-21(3)4)20-25-17-14-16-24-15-12-13-18-26(24)25/h12-18,21-23,27-31,39-40H,10-11,19-20H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)/t22-,23-,27+,28+,29+,30+,31-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of conversion of hemoglobin by commercially purchased bovine spleen cathepsin D.


J Med Chem 36: 468-78 (1993)


BindingDB Entry DOI: 10.7270/Q2PC331F
More data for this
Ligand-Target Pair