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BDBM50178218

E3L047643
Internal ID: BDB047643
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047643/BDB047643.sdf
Basic Properties
Compound ID
E3L047643
Internal ID
BDB047643
Molecular formula
C22H22N6O
Molecular weight
386.459000
Exact mass
386.185509
XLogP
3.7834
TPSA
76.7700
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 3400.00000000 nM
2 activity record(s) imported
InChIKey
BFTKDWYIRJGJCA-ZDUSSCGKSA-N
SMILES
C[C@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1
Aliases
BDBM50178218 (preferred) (4S)-4-methyl-6-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (source_name) BDBM50178218 (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:BDBM50178218 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178218 Open - 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID127051477 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047643/BDB047643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047643/BDB047643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047643/BDB047643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047643/BDB047643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047643/BDB047643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178218 IC50 3400 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178218 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1