new BindingDB logo
myBDB logout

BDBM50135146 (E)-2-Methyl-but-2-enoic acid [(3S,8R,9S,10R,13R,17S)-17-((S)-1-dimethylamino-ethyl)-10,13-dimethyl-4-oxo-2,3,4,7,8,9,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-amide::CHEMBL137039

SMILES: C\C=C(/C)C(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC=C4[C@@H]3CC=C2C1=O)[C@H](C)N(C)C

InChI Key: InChIKey=GCHGDPVSONOHQE-PNUJEHDGSA-N

Data: 2 KI  3 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 = 50135146   
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
Cholinesterase


(Homo sapiens (Human))
BDBM50135146
PNG
((E)-2-Methyl-but-2-enoic acid [(3S,8R,9S,10R,13R,1...)
Show SMILES C\C=C(/C)C(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC=C4[C@@H]3CC=C2C1=O)[C@H](C)N(C)C |c:19,25|
Show InChI InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,24-,27+,28+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity was determined against butyrylcholinesterase from torpedo californica


J Med Chem 46: 5087-90 (2003)


Article DOI: 10.1021/jm0309194
BindingDB Entry DOI: 10.7270/Q2DB818T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50135146
PNG
((E)-2-Methyl-but-2-enoic acid [(3S,8R,9S,10R,13R,1...)
Show SMILES C\C=C(/C)C(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC=C4[C@@H]3CC=C2C1=O)[C@H](C)N(C)C |c:19,25|
Show InChI InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,24-,27+,28+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.65E+3n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro binding affinity was determined against acetylcholinesterase from torpedo californica


J Med Chem 46: 5087-90 (2003)


Article DOI: 10.1021/jm0309194
BindingDB Entry DOI: 10.7270/Q2DB818T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50135146
PNG
((E)-2-Methyl-but-2-enoic acid [(3S,8R,9S,10R,13R,1...)
Show SMILES C\C=C(/C)C(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC=C4[C@@H]3CC=C2C1=O)[C@H](C)N(C)C |c:19,25|
Show InChI InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,24-,27+,28+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5.75E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Compound was tested for the in silico inhibition of acetylcholinesterase


Bioorg Med Chem Lett 13: 4375-80 (2003)


BindingDB Entry DOI: 10.7270/Q29C6ZQG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50135146
PNG
((E)-2-Methyl-but-2-enoic acid [(3S,8R,9S,10R,13R,1...)
Show SMILES C\C=C(/C)C(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC=C4[C@@H]3CC=C2C1=O)[C@H](C)N(C)C |c:19,25|
Show InChI InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,24-,27+,28+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica


J Med Chem 46: 5087-90 (2003)


Article DOI: 10.1021/jm0309194
BindingDB Entry DOI: 10.7270/Q2DB818T
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50135146
PNG
((E)-2-Methyl-but-2-enoic acid [(3S,8R,9S,10R,13R,1...)
Show SMILES C\C=C(/C)C(=O)N[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC=C4[C@@H]3CC=C2C1=O)[C@H](C)N(C)C |c:19,25|
Show InChI InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,24-,27+,28+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.29E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
In vitro anticholinesterase activity of the compound was determined against butyrylcholinesterase from torpedo californica


J Med Chem 46: 5087-90 (2003)


Article DOI: 10.1021/jm0309194
BindingDB Entry DOI: 10.7270/Q2DB818T
More data for this
Ligand-Target Pair