< Back to small molecule database

(4R)-6-(1H-indol-6-yl)-4-

E3L016291
Internal ID: BDB016291
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016291/BDB016291.sdf
Basic Properties
Compound ID
E3L016291
Internal ID
BDB016291
Molecular formula
C18H17N3O
Molecular weight
291.354000
Exact mass
291.137162
XLogP
3.9775
TPSA
56.9200
HBA / HBD
2 / 3
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 428.00000000 nM
1 activity record(s) imported
InChIKey
WFCDGHKAAGXBMO-LLVKDONJSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4cc[nH]c4c3)c2N1
Aliases
BDBM349367 (preferred) (4R)-6-(1H-indol-6-yl)-4- (source_name) BDBM349367 (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:BDBM349367 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349367 Open - 10.7270/Q2GM89FR
PubChem CID121278115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(-c3ccc4cc[nH]c4c3)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016291/BDB016291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016291/BDB016291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016291/BDB016291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016291/BDB016291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016291/BDB016291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349367 IC50 428 nM Moderate DOI: 10.7270/Q2GM89FR 1