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BDBM50130102 (R)-2-[Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-2,3,6-trimethyl-benzenesulfonyl)-amino]-5-oxo-5-(4-phenyl-piperazin-1-yl)-pentanoic acid hydroxyamide::CHEMBL311367

SMILES: COc1cc(C)c(c(C)c1C)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCC(=O)N1CCN(CC1)c1ccccc1)C(=O)NO

InChI Key: InChIKey=XBFJQKIHALLFRT-HHHXNRCGSA-N

Data: 3 KI

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 3 hits for monomerid = 50130102   
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
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50130102
PNG
((R)-2-[Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-2,3,...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCC(=O)N1CCN(CC1)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C33H40N4O8S/c1-22-18-29(43-4)23(2)24(3)32(22)46(41,42)37(20-25-10-12-28-30(19-25)45-21-44-28)27(33(39)34-40)11-13-31(38)36-16-14-35(15-17-36)26-8-6-5-7-9-26/h5-10,12,18-19,27,40H,11,13-17,20-21H2,1-4H3,(H,34,39)/t27-/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
PubMed
110n/an/an/an/an/an/an/an/a



CombiChem Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro


Bioorg Med Chem Lett 13: 2381-4 (2003)


BindingDB Entry DOI: 10.7270/Q26H4GS8
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (Human))
BDBM50130102
PNG
((R)-2-[Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-2,3,...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCC(=O)N1CCN(CC1)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C33H40N4O8S/c1-22-18-29(43-4)23(2)24(3)32(22)46(41,42)37(20-25-10-12-28-30(19-25)45-21-44-28)27(33(39)34-40)11-13-31(38)36-16-14-35(15-17-36)26-8-6-5-7-9-26/h5-10,12,18-19,27,40H,11,13-17,20-21H2,1-4H3,(H,34,39)/t27-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



CombiChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of MMP-8


Bioorg Med Chem Lett 13: 2381-4 (2003)


BindingDB Entry DOI: 10.7270/Q26H4GS8
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50130102
PNG
((R)-2-[Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-2,3,...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCC(=O)N1CCN(CC1)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C33H40N4O8S/c1-22-18-29(43-4)23(2)24(3)32(22)46(41,42)37(20-25-10-12-28-30(19-25)45-21-44-28)27(33(39)34-40)11-13-31(38)36-16-14-35(15-17-36)26-8-6-5-7-9-26/h5-10,12,18-19,27,40H,11,13-17,20-21H2,1-4H3,(H,34,39)/t27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>4.00E+4n/an/an/an/an/an/an/an/a



CombiChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloproteinase-1


Bioorg Med Chem Lett 13: 2381-4 (2003)


BindingDB Entry DOI: 10.7270/Q26H4GS8
More data for this
Ligand-Target Pair