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BDBM50485362

E3L057629
Internal ID: BDB057629
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057629/BDB057629.sdf
Basic Properties
Compound ID
E3L057629
Internal ID
BDB057629
Molecular formula
C27H33ClN6O2
Molecular weight
509.054000
Exact mass
508.235352
XLogP
4.1901
TPSA
82.5000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 107000.00000000 nM
3 activity record(s) imported
InChIKey
MXHHSWCMOZRCMR-UHFFFAOYSA-N
SMILES
CC(C)Cc1cc(CNC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nn1-c1ccccc1
Aliases
BDBM50485362 (preferred) 4-[2-(2-chloroanilino)-2-oxoethyl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]piperazine-1-carboxamide (source_name) BDBM50485362 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50485362 medium
; target=Hypoxia-inducible factor 1-alpha; CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50485362 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50485362 Open - 10.1016/j.bmcl.2012.06.054; 10.1021/acs.jmedchem.8b01596 PMID: 22789427; 30682255
PubChem CID66552234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Cc1cc(CNC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)nn1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057629/BDB057629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057629/BDB057629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057629/BDB057629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057629/BDB057629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057629/BDB057629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50485362 IC50 107000 nM Low DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50485362 IC50 107000 nM Low DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50485362 IC50 107000 nM Low DOI: 10.1016/j.bmcl.2012.06.054
PMID: 22789427 		1