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BDBM50246662 2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)-3-(4-nitrophenyl)propanoic acid::CHEMBL504704

SMILES: CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(cc3)[N+]([O-])=O)C(O)=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1

InChI Key: InChIKey=ZWNRYIDJCJHYOQ-KYPZWJCESA-N

Data: 2 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 2 hits for monomerid = 50246662   
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
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50246662
PNG
(2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydr...)
Show SMILES CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(cc3)[N+]([O-])=O)C(O)=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 |r,c:32|
Show InChI InChI=1S/C43H64N2O6/c1-38(2)22-24-43(19-9-8-10-36(47)44-32(37(48)49)26-28-11-13-29(14-12-28)45(50)51)25-23-41(6)30(31(43)27-38)15-16-34-40(5)20-18-35(46)39(3,4)33(40)17-21-42(34,41)7/h11-15,31-35,46H,8-10,16-27H2,1-7H3,(H,44,47)(H,48,49)/t31-,32?,33-,34+,35-,40-,41+,42+,43+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) by pNPP assay


Bioorg Med Chem 16: 8697-705 (2008)


Article DOI: 10.1016/j.bmc.2008.07.080
BindingDB Entry DOI: 10.7270/Q2HX1CH7
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50246662
PNG
(2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydr...)
Show SMILES CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(cc3)[N+]([O-])=O)C(O)=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 |r,c:32|
Show InChI InChI=1S/C43H64N2O6/c1-38(2)22-24-43(19-9-8-10-36(47)44-32(37(48)49)26-28-11-13-29(14-12-28)45(50)51)25-23-41(6)30(31(43)27-38)15-16-34-40(5)20-18-35(46)39(3,4)33(40)17-21-42(34,41)7/h11-15,31-35,46H,8-10,16-27H2,1-7H3,(H,44,47)(H,48,49)/t31-,32?,33-,34+,35-,40-,41+,42+,43+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 450n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) by pNPP assay


Bioorg Med Chem 16: 8697-705 (2008)


Article DOI: 10.1016/j.bmc.2008.07.080
BindingDB Entry DOI: 10.7270/Q2HX1CH7
More data for this
Ligand-Target Pair