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BDBM264464

E3L012450
Internal ID: BDB012450
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012450/BDB012450.sdf
Basic Properties
Compound ID
E3L012450
Internal ID
BDB012450
Molecular formula
C18H14Cl2N4O2
Molecular weight
389.242000
Exact mass
388.049381
XLogP
3.4734
TPSA
70.9900
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
LRWGLQDVNJOJKQ-MRXNPFEDSA-N
SMILES
Cc1[nH]nc2c1C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1
Aliases
BDBM264464 (preferred) (6R)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chlorophenyl)-3-methyl-2,6-dihydropyrrolo[3,4-c]pyrazol-4-one (source_name) BDBM264464 (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:BDBM264464 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264464 Open - 10.7270/Q27083FW
PubChem CID86344466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]nc2c1C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012450/BDB012450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012450/BDB012450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012450/BDB012450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012450/BDB012450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012450/BDB012450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264464 IC50 2200 nM Low DOI: 10.7270/Q27083FW 1