BindingDB logo
myBDB logout

BDBM50290444 (R)-3-(((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)carbamoyl)undecanoic acid::(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-undecanoic acid::CHEMBL418472

SMILES: CCCCCCCC[C@H](CC(O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C

InChI Key: InChIKey=DGZARDVMPOFZHA-GDBMZVCRSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50290444   
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
Interstitial collagenase


(Homo sapiens (Human))
BDBM50290444
PNG
((R)-3-(((S)-3,3-dimethyl-1-(methylamino)-1-oxobuta...)
Show SMILES CCCCCCCC[C@H](CC(O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C19H36N2O4/c1-6-7-8-9-10-11-12-14(13-15(22)23)17(24)21-16(18(25)20-5)19(2,3)4/h14,16H,6-13H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
50% inhibition of human recombinant fibroblast collagenase (MMP-1, HFC)


Bioorg Med Chem Lett 7: 193-198 (1997)


Article DOI: 10.1016/S0960-894X(96)00602-6
BindingDB Entry DOI: 10.7270/Q2057FXG
More data for this
Ligand-Target Pair
Matrix metalloproteinase-7 (MMP7)


(Homo sapiens (Human))
BDBM50290444
PNG
((R)-3-(((S)-3,3-dimethyl-1-(methylamino)-1-oxobuta...)
Show SMILES CCCCCCCC[C@H](CC(O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C19H36N2O4/c1-6-7-8-9-10-11-12-14(13-15(22)23)17(24)21-16(18(25)20-5)19(2,3)4/h14,16H,6-13H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 4.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
50% inhibition of human recombinant Matrilysin


Bioorg Med Chem Lett 7: 193-198 (1997)


Article DOI: 10.1016/S0960-894X(96)00602-6
BindingDB Entry DOI: 10.7270/Q2057FXG
More data for this
Ligand-Target Pair
Interstitial collagenase


(Homo sapiens (Human))
BDBM50290444
PNG
((R)-3-(((S)-3,3-dimethyl-1-(methylamino)-1-oxobuta...)
Show SMILES CCCCCCCC[C@H](CC(O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C19H36N2O4/c1-6-7-8-9-10-11-12-14(13-15(22)23)17(24)21-16(18(25)20-5)19(2,3)4/h14,16H,6-13H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibition of human MMP1


Bioorg Med Chem 15: 2223-68 (2007)


Article DOI: 10.1016/j.bmc.2007.01.011
BindingDB Entry DOI: 10.7270/Q2571DBD
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50290444
PNG
((R)-3-(((S)-3,3-dimethyl-1-(methylamino)-1-oxobuta...)
Show SMILES CCCCCCCC[C@H](CC(O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C19H36N2O4/c1-6-7-8-9-10-11-12-14(13-15(22)23)17(24)21-16(18(25)20-5)19(2,3)4/h14,16H,6-13H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
50% inhibition of human recombinant stromelysin (MMP-3, HFS)


Bioorg Med Chem Lett 7: 193-198 (1997)


Article DOI: 10.1016/S0960-894X(96)00602-6
BindingDB Entry DOI: 10.7270/Q2057FXG
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50290444
PNG
((R)-3-(((S)-3,3-dimethyl-1-(methylamino)-1-oxobuta...)
Show SMILES CCCCCCCC[C@H](CC(O)=O)C(=O)N[C@H](C(=O)NC)C(C)(C)C
Show InChI InChI=1S/C19H36N2O4/c1-6-7-8-9-10-11-12-14(13-15(22)23)17(24)21-16(18(25)20-5)19(2,3)4/h14,16H,6-13H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound concentration for 50% inhibition of human recombinant gelatinase A (MMP-2).


Bioorg Med Chem Lett 7: 193-198 (1997)


Article DOI: 10.1016/S0960-894X(96)00602-6
BindingDB Entry DOI: 10.7270/Q2057FXG
More data for this
Ligand-Target Pair