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BDBM97094

E3L004316
Internal ID: BDB004316
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004316/BDB004316.sdf
Basic Properties
Compound ID
E3L004316
Internal ID
BDB004316
Molecular formula
C48H51N5O6
Molecular weight
793.965000
Exact mass
793.383934
XLogP
6.2791
TPSA
124.5400
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
59 / 11
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
HNPQTADTBSZCMP-VLFIJZMYSA-N
SMILES
O=C1CCC(N2Cc3cc4c(cc3C2=O)OCC42CCN(CC3CC4(CCN(c5ccc([C@H]6c7ccc(O)cc7OC[C@H]6c6ccccc6)cn5)CC4)C3)CC2)C(=O)N1
Aliases
BDBM97094 (preferred) BDBM97094 (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:BDBM97094 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM97094 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97094 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc4c(cc3C2=O)OCC42CCN(CC3CC4(CCN(c5ccc([C@H]6c7ccc(O)cc7OC[C@H]6c6ccccc6)cn5)CC4)C3)CC2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004316/BDB004316.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004316/BDB004316.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004316/BDB004316.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004316/BDB004316.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004316/BDB004316.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM97094 IC50 275 nM Moderate DOI: 10.7270/Q22F7T7F 2 source records