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BDBM50643722

E3L064971
Internal ID: BDB064971
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064971/BDB064971.sdf
Basic Properties
Compound ID
E3L064971
Internal ID
BDB064971
Molecular formula
C44H47F2N9O5
Molecular weight
819.914000
Exact mass
819.366822
XLogP
5.3584
TPSA
145.9800
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
60 / 10
Activity summary
IC50 unknown 1.80000000 nM
3 activity record(s) imported
InChIKey
NORRDWRSNUOCBV-XCIZWWPASA-N
SMILES
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
Aliases
BDBM50643722 (preferred) BDBM50643722 (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:BDBM50643722 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50643722 medium
; target=CREB-binding protein
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50643722 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50643722 Open - 10.7270/Q2VM4HXD PMID: 38477974
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064971/BDB064971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064971/BDB064971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064971/BDB064971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064971/BDB064971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064971/BDB064971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50643722 IC50 11 nM High DOI: 10.7270/Q2VM4HXD
PMID: 38477974 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50643722 IC50 9.5 nM Very high DOI: 10.7270/Q2VM4HXD
PMID: 38477974 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50643722 IC50 1.8 nM Very high DOI: 10.7270/Q2VM4HXD
PMID: 38477974 		1