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BDBM755994

E3L039462
Internal ID: BDB039462
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039462/BDB039462.sdf
Basic Properties
Compound ID
E3L039462
Internal ID
BDB039462
Molecular formula
C28H28ClN5O4
Molecular weight
534.016000
Exact mass
533.182982
XLogP
3.2848
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
AFNRIQQQGSFVEP-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(ccc(-c4cc(CN5CCCC5)c5ccn(C6COC6)c5n4)c3Cl)C2=O)C(=O)N1
Aliases
BDBM755994 (preferred) 3-(4-chloro-5-(1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755994 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755994 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755994 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755994 Open - 10.7270/Q2WM1K1R
PubChem CID169206642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(ccc(-c4cc(CN5CCCC5)c5ccn(C6COC6)c5n4)c3Cl)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039462/BDB039462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039462/BDB039462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039462/BDB039462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039462/BDB039462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039462/BDB039462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755994 IC50 20 nM High DOI: 10.7270/Q2WM1K1R 2 source records