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BDBM748963

E3L038933
Internal ID: BDB038933
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038933/BDB038933.sdf
Basic Properties
Compound ID
E3L038933
Internal ID
BDB038933
Molecular formula
C28H33FN4O5
Molecular weight
524.593000
Exact mass
524.243498
XLogP
4.4132
TPSA
97.1300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
PTWXXEQYTKVPJP-KRWDZBQOSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCC(C(=O)O)CC4)n3[C@@H](C)Cc3cc(F)cc(OC)c3)c2C1
Aliases
BDBM748963 (preferred) 1-{3-[(2R)-1-(3-fluoro-5-methoxyphenyl) propan-2-yl]-8-(methoxycarbonyl)-3H,6H,7H,8H,9H-imidazo[4,5-h]isoquinolin-2-yl}piperidine-4-carboxylic acid (source_name) BDBM748963 (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:BDBM748963 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748963 Open - 10.7270/Q25D8XFB
PubChem CID164806862 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(N4CCC(C(=O)O)CC4)n3[C@@H](C)Cc3cc(F)cc(OC)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038933/BDB038933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038933/BDB038933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038933/BDB038933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038933/BDB038933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038933/BDB038933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM748963 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1