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Methyl indole-3-carboxylate

E3L049871
Internal ID: BDB049871
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049871/BDB049871.sdf
Basic Properties
Compound ID
E3L049871
Internal ID
BDB049871
Molecular formula
C10H9NO2
Molecular weight
175.187000
Exact mass
175.063329
XLogP
1.9545
TPSA
42.0900
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 99000.00000000 nM
1 activity record(s) imported
InChIKey
QXAUTQFAWKKNLM-UHFFFAOYSA-N
SMILES
COC(=O)c1c[nH]c2ccccc12
Aliases
BDBM50250885 (preferred) Methyl indole-3-carboxylate (source_name) BDBM50250885 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50250885 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250885 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID589098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1c[nH]c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049871/BDB049871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049871/BDB049871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049871/BDB049871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049871/BDB049871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049871/BDB049871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250885 IC50 99000 nM Low DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1