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BDBM756535

E3L039538
Internal ID: BDB039538
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039538/BDB039538.sdf
Basic Properties
Compound ID
E3L039538
Internal ID
BDB039538
Molecular formula
C27H26ClN5O4
Molecular weight
519.989000
Exact mass
519.167332
XLogP
2.9035
TPSA
107.6300
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
BHIRPWJBLAKMOZ-FQEVSTJZSA-N
SMILES
O=C1CC[C@H](N2Cc3c4c(cc(Cl)c3C2=O)C2(CCN(Cc3cccc5cn[nH]c35)CC2)CO4)C(=O)N1
Aliases
BDBM756535 (preferred) (3S)-3-[5-chloro-1'-(1H-indazol-7-ylmethyl)-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (source_name) BDBM756535 (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:BDBM756535 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756535 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756535 Open - 10.7270/Q21V5KQW
PubChem CID169201317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2Cc3c4c(cc(Cl)c3C2=O)C2(CCN(Cc3cccc5cn[nH]c35)CC2)CO4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039538/BDB039538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039538/BDB039538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039538/BDB039538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039538/BDB039538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039538/BDB039538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756535 IC50 300 nM Moderate DOI: 10.7270/Q21V5KQW 2 source records