< Back to small molecule database

BDBM749020

E3L038990
Internal ID: BDB038990
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB038990/BDB038990.sdf
Basic Properties
Compound ID
E3L038990
Internal ID
BDB038990
Molecular formula
C24H29ClN6O4
Molecular weight
500.987000
Exact mass
500.193881
XLogP
3.5729
TPSA
105.7200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
LLNCPTJEWYYGBR-HNNXBMFYSA-N
SMILES
COC(=O)N1CCc2ccc3c(nc(N4CCC(C(=O)O)CC4)n3[C@@H](C)Cn3cc(Cl)cn3)c2C1
Aliases
BDBM749020 (preferred) 1-[3-[(2S)-1-(4-chloropyrazol-1-yl)propan-2-yl]-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-2-yl]piperidine-4-carboxylic acid (source_name) BDBM749020 (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:BDBM749020 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM749020 Open - 10.7270/Q25D8XFB
PubChem CID164806819 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)Cn3cc(Cl)cn3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038990/BDB038990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038990/BDB038990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038990/BDB038990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038990/BDB038990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038990/BDB038990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM749020 IC50 5.5 nM Very high DOI: 10.7270/Q25D8XFB 1