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BDBM206767

E3L008407
Internal ID: BDB008407
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB008407/BDB008407.sdf
Basic Properties
Compound ID
E3L008407
Internal ID
BDB008407
Molecular formula
C43H47F3N8O4
Molecular weight
796.895000
Exact mass
796.367237
XLogP
5.0218
TPSA
117.3500
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
58 / 10
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
HAYVMVVVUBVUSG-LGMVKUESSA-N
SMILES
C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN([C@@H]4CCC(=O)NC4=O)C7=O)CC3)cn2)N1CC(F)(F)F
Aliases
BDBM206767 (preferred) BDBM206767 (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:BDBM206767 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM206767 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM206767 Open - 10.7270/Q2QZ2GSN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(N3CCC(CN4CCN5c6ccc7c(c6OC[C@@H]5C4)CN([C@@H]4CCC(=O)NC4=O)C7=O)CC3)cn2)N1CC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008407/BDB008407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008407/BDB008407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008407/BDB008407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008407/BDB008407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008407/BDB008407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM206767 IC50 2750 nM Low DOI: 10.7270/Q2QZ2GSN 2 source records