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BDBM97134

E3L004356
Internal ID: BDB004356
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004356/BDB004356.sdf
Basic Properties
Compound ID
E3L004356
Internal ID
BDB004356
Molecular formula
C46H51FN4O5
Molecular weight
758.935000
Exact mass
758.384349
XLogP
7.3116
TPSA
103.3700
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
56 / 9
Activity summary
IC50 < 50.00000000 nM
2 activity record(s) imported
InChIKey
SCTCXOJSOHBDIH-CJVMMOKMSA-N
SMILES
O=C1CC[C@@H](Nc2ccc(C3CCN(C[C@H]4COC5(CCN(c6ccc([C@H]7c8ccc(O)cc8OC[C@H]7c7ccccc7)cc6)CC5)C4)CC3)c(F)c2)C(=O)N1
Aliases
BDBM97134 (preferred) BDBM97134 (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:BDBM97134 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97134 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97134 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](Nc2ccc(C3CCN(C[C@H]4COC5(CCN(c6ccc([C@H]7c8ccc(O)cc8OC[C@H]7c7ccccc7)cc6)CC5)C4)CC3)c(F)c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004356/BDB004356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004356/BDB004356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004356/BDB004356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004356/BDB004356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004356/BDB004356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97134 IC50 <50 nM High DOI: 10.7270/Q22F7T7F 2 source records