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BDBM50172107

E3L047375
Internal ID: BDB047375
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047375/BDB047375.sdf
Basic Properties
Compound ID
E3L047375
Internal ID
BDB047375
Molecular formula
C14H13N3O2
Molecular weight
255.277000
Exact mass
255.100777
XLogP
2.2932
TPSA
70.6500
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 20000.00000000 nM
3 activity record(s) imported
InChIKey
HCHHWOYUIPSLJH-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
Aliases
BDBM50172107 (preferred) 4-(1-Acetyl-1h-Indol-3-Yl)-5-Methyl-1,2-Dihydro-3h-Pyrazol-3-One (source_name) BDBM50172107 (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:BDBM50172107 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172107 Open - 10.1021/acsmedchemlett.4c00093; 10.1021/acs.jmedchem.5b01757 PMID: 38628791; 26982797
PubChem CID6937521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047375/BDB047375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047375/BDB047375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047375/BDB047375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047375/BDB047375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047375/BDB047375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50172107 IC50 20000 nM Low DOI: 10.1021/acsmedchemlett.4c00093
PMID: 38628791 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50172107 Kd 20000 nM Low DOI: 10.1021/acs.jmedchem.5b01757
PMID: 26982797 		2 source records