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BDBM50178219

E3L047644
Internal ID: BDB047644
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047644/BDB047644.sdf
Basic Properties
Compound ID
E3L047644
Internal ID
BDB047644
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 14.00000000 nM
7 activity record(s) imported
InChIKey
BFTKDWYIRJGJCA-CYBMUJFWSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1
Aliases
BDBM50178219 (preferred) (4r)-4-Methyl-6-[1-Methyl-3-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Indazol-5-Yl]-1,3,4,5-Tetrahydro-2h-1,5-Benzodiazepin-2-One (source_name) BDBM50178219 (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:BDBM50178219 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50178219 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178219 Open - 10.1021/acsmedchemlett.6b00075; 10.1021/acs.jmedchem.7b01372; 10.7270/Q2VT1X5F PMID: 27190605; 29155580; 34962793
PubChem CID121271792 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/BDB047644/BDB047644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047644/BDB047644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047644/BDB047644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047644/BDB047644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047644/BDB047644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178219 IC50 14 nM High DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178219 IC50 30 nM High DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178219 IC50 30 nM High DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178219 EC50 300 nM Moderate DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178219 Kd 68 nM High DOI: 10.7270/Q2VT1X5F
PMID: 34962793 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178219 Kd 30 nM High DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50178219 IC50 51 nM High DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1