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BDBM749069

E3L039039
Internal ID: BDB039039
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039039/BDB039039.sdf
Basic Properties
Compound ID
E3L039039
Internal ID
BDB039039
Molecular formula
C26H26ClN5O4
Molecular weight
507.978000
Exact mass
507.167332
XLogP
4.5660
TPSA
102.4800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
RBUXMWQHHNMVRJ-INIZCTEOSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(-c4ccc(CC(=O)O)cc4)n3[C@@H](C)Cn3cc(Cl)cn3)c2C1
Aliases
BDBM749069 (preferred) 2-[4-[3-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]acetic acid (source_name) BDBM749069 (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:BDBM749069 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749069 Open - 10.7270/Q25D8XFB
PubChem CID164806944 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(-c4ccc(CC(=O)O)cc4)n3[C@@H](C)Cn3cc(Cl)cn3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039039/BDB039039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039039/BDB039039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039039/BDB039039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039039/BDB039039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039039/BDB039039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749069 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1