< Back to small molecule database

(2R)-9-(2,6-dimethylindazol-5-

E3L016277
Internal ID: BDB016277
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016277/BDB016277.sdf
Basic Properties
Compound ID
E3L016277
Internal ID
BDB016277
Molecular formula
C19H19N3O2
Molecular weight
321.380000
Exact mass
321.147727
XLogP
3.6582
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 472.00000000 nM
1 activity record(s) imported
InChIKey
HRWPQIJSOCOMIB-GFCCVEGCSA-N
SMILES
Cc1cc2nn(C)cc2cc1-c1cccc2c1O[C@H](C)CC(=O)N2
Aliases
BDBM349352 (preferred) (2R)-9-(2,6-dimethylindazol-5- (source_name) BDBM349352 (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:BDBM349352 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349352 Open - 10.7270/Q2GM89FR
PubChem CID121278111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2nn(C)cc2cc1-c1cccc2c1O[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016277/BDB016277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016277/BDB016277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016277/BDB016277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016277/BDB016277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016277/BDB016277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349352 IC50 472 nM Moderate DOI: 10.7270/Q2GM89FR 1