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BDBM50607596

E3L062940
Internal ID: BDB062940
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062940/BDB062940.sdf
Basic Properties
Compound ID
E3L062940
Internal ID
BDB062940
Molecular formula
C22H22ClN5O2
Molecular weight
423.904000
Exact mass
423.146203
XLogP
3.6627
TPSA
90.9800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 0.10000000 nM
3 activity record(s) imported
InChIKey
HIRLAKYCCWZLLY-GOSISDBHSA-N
SMILES
O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CCC1
Aliases
BDBM50607596 (preferred) (2R)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM50607596 (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:BDBM50607596 medium
; target=Histone acetyltransferase p300; CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50607596 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607596 Open - 10.7270/Q27P93H2 PMID: 36302181
PubChem CID168298889 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062940/BDB062940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062940/BDB062940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062940/BDB062940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062940/BDB062940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062940/BDB062940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50607596 EC50 40 nM High DOI: 10.7270/Q27P93H2
PMID: 36302181 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50607596 EC50 40 nM High DOI: 10.7270/Q27P93H2
PMID: 36302181 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50607596 IC50 0.1 nM Very high DOI: 10.7270/Q27P93H2
PMID: 36302181 		1