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BDBM749132

E3L039102
Internal ID: BDB039102
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB039102/BDB039102.sdf
Basic Properties
Compound ID
E3L039102
Internal ID
BDB039102
Molecular formula
C28H30ClN5O4
Molecular weight
536.032000
Exact mass
535.198632
XLogP
5.3011
TPSA
102.4800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
MJDRETHHFAFIQF-KRWDZBQOSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(-c4cccc(C(C)(C)C(=O)O)c4)n3[C@@H](C)Cn3cc(Cl)cn3)c2C1
Aliases
BDBM749132 (preferred) 2-[3-[3-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]phenyl]-2-methylpropanoic acid (source_name) BDBM749132 (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:BDBM749132 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749132 Open - 10.7270/Q25D8XFB
PubChem CID164806976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCc2ccc3c(nc(-c4cccc(C(C)(C)C(=O)O)c4)n3[C@@H](C)Cn3cc(Cl)cn3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039102/BDB039102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039102/BDB039102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039102/BDB039102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039102/BDB039102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039102/BDB039102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749132 IC50 55 nM High DOI: 10.7270/Q25D8XFB 1