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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Interstitial collagenase' and Ligand = 'BDBM50064339'   
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
Interstitial collagenase


(Homo sapiens (Human))
BDBM50064339
PNG
((9S,12R,13S)-12-Isobutyl-3,11-dioxo-1-oxa-4,10-dia...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CO[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C17H30N4O6/c1-10(2)8-11-14(17(25)21-26)27-9-13(22)19-7-5-4-6-12(16(24)18-3)20-15(11)23/h10-12,14,26H,4-9H2,1-3H3,(H,18,24)(H,19,22)(H,20,23)(H,21,25)/t11-,12+,14+/m1/s1
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PC cid
PC sid
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2.80n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro inhibition of human MMP-1.


J Med Chem 44: 2636-60 (2001)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50064339
PNG
((9S,12R,13S)-12-Isobutyl-3,11-dioxo-1-oxa-4,10-dia...)
Show SMILES CNC(=O)[C@@H]1CCCCNC(=O)CO[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C17H30N4O6/c1-10(2)8-11-14(17(25)21-26)27-9-13(22)19-7-5-4-6-12(16(24)18-3)20-15(11)23/h10-12,14,26H,4-9H2,1-3H3,(H,18,24)(H,19,22)(H,20,23)(H,21,25)/t11-,12+,14+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.80n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of MMP-1 (Matrix metalloproteinase-1)


J Med Chem 41: 1745-8 (1998)


Article DOI: 10.1021/jm970849z
BindingDB Entry DOI: 10.7270/Q2GB235N
More data for this
Ligand-Target Pair