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BDBM50579712

E3L061295
Internal ID: BDB061295
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB061295/BDB061295.sdf
Basic Properties
Compound ID
E3L061295
Internal ID
BDB061295
Molecular formula
C25H31N3O2
Molecular weight
405.542000
Exact mass
405.241627
XLogP
5.0840
TPSA
53.6000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Kd unknown 316.00000000 nM
2 activity record(s) imported
InChIKey
VBTDHMQUNCGCSZ-MPYGFJLXSA-N
SMILES
COc1ccc2c(c1)N(CCC/C=C\c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
Aliases
BDBM50579712 (preferred) (4R)-6-[(Z)-5-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (source_name) BDBM50579712 (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:BDBM50579712 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579712 Open - 10.1021/acs.jmedchem.1c00348 PMID: 34255515
PubChem CID166635257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)N(CCC/C=C\c1cccc3c1N[C@H](C)CC(=O)N3)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061295/BDB061295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061295/BDB061295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061295/BDB061295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061295/BDB061295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061295/BDB061295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50579712 Kd 316 nM Moderate DOI: 10.1021/acs.jmedchem.1c00348
PMID: 34255515 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50579712 Kd 329 nM Moderate DOI: 10.1021/acs.jmedchem.1c00348
PMID: 34255515 		1