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BDBM756520

E3L039527
Internal ID: BDB039527
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039527/BDB039527.sdf
Basic Properties
Compound ID
E3L039527
Internal ID
BDB039527
Molecular formula
C30H27ClF3N5O4
Molecular weight
614.024000
Exact mass
613.170367
XLogP
4.2317
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
ZSKDXJQRFJLPKK-QHCPKHFHSA-N
SMILES
O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4cn(-c5ccc(Cl)cc5)nc4C(F)(F)F)CC3)C2=O)C(=O)N1
Aliases
BDBM756520 (preferred) (3S)-3-[1'-[[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (source_name) BDBM756520 (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:BDBM756520 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756520 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756520 Open - 10.7270/Q21V5KQW
PubChem CID169201151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4cn(-c5ccc(Cl)cc5)nc4C(F)(F)F)CC3)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039527/BDB039527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039527/BDB039527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039527/BDB039527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039527/BDB039527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039527/BDB039527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756520 IC50 300 nM Moderate DOI: 10.7270/Q21V5KQW 2 source records