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(2R)-9-(1,6-dimethylindazol-5-

E3L016276
Internal ID: BDB016276
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016276/BDB016276.sdf
Basic Properties
Compound ID
E3L016276
Internal ID
BDB016276
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 502.00000000 nM
1 activity record(s) imported
InChIKey
WJUATRMNHAZSTQ-GFCCVEGCSA-N
SMILES
Cc1cc2c(cnn2C)cc1-c1cccc2c1O[C@H](C)CC(=O)N2
Aliases
BDBM349351 (preferred) (2R)-9-(1,6-dimethylindazol-5- (source_name) BDBM349351 (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:BDBM349351 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349351 Open - 10.7270/Q2GM89FR
PubChem CID121278054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(cnn2C)cc1-c1cccc2c1O[C@H](C)CC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016276/BDB016276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016276/BDB016276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016276/BDB016276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016276/BDB016276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016276/BDB016276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349351 IC50 502 nM Moderate DOI: 10.7270/Q2GM89FR 1