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(2R)-9-(1-isopropylindazol-5-

E3L016284
Internal ID: BDB016284
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016284/BDB016284.sdf
Basic Properties
Compound ID
E3L016284
Internal ID
BDB016284
Molecular formula
C20H21N3O2
Molecular weight
335.407000
Exact mass
335.163377
XLogP
4.3937
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 304.00000000 nM
1 activity record(s) imported
InChIKey
OCAYIKDSNZVJJJ-CYBMUJFWSA-N
SMILES
CC(C)n1ncc2cc(-c3cccc4c3O[C@H](C)CC(=O)N4)ccc21
Aliases
BDBM349359 (preferred) (2R)-9-(1-isopropylindazol-5- (source_name) BDBM349359 (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:BDBM349359 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349359 Open - 10.7270/Q2GM89FR
PubChem CID121278146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1ncc2cc(-c3cccc4c3O[C@H](C)CC(=O)N4)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016284/BDB016284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016284/BDB016284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016284/BDB016284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016284/BDB016284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016284/BDB016284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349359 IC50 304 nM Moderate DOI: 10.7270/Q2GM89FR 1