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BDBM96972

E3L004200
Internal ID: BDB004200
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004200/BDB004200.sdf
Basic Properties
Compound ID
E3L004200
Internal ID
BDB004200
Molecular formula
C45H45N7O7
Molecular weight
795.897000
Exact mass
795.338047
XLogP
4.1163
TPSA
165.5800
HBA / HBD
11 / 2
Rotatable bonds
6
Heavy atoms / rings
59 / 10
Activity summary
IC50 unknown 2750.00000000 nM
2 activity record(s) imported
InChIKey
CXEDLWYNPGRCDG-BTHNLOPKSA-N
SMILES
O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(CC(=O)N2CCC3(CC2)CCN(c2ncc([C@H]5c6ccc(O)cc6OC[C@H]5c5ccccc5)cn2)CC3)C4)C(=O)N1
Aliases
BDBM96972 (preferred) BDBM96972 (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:BDBM96972 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM96972 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM96972 Open - 10.7270/Q22F7T7F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(CC(=O)N2CCC3(CC2)CCN(c2ncc([C@H]5c6ccc(O)cc6OC[C@H]5c5ccccc5)cn2)CC3)C4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004200/BDB004200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004200/BDB004200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004200/BDB004200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004200/BDB004200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004200/BDB004200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM96972 IC50 2750 nM Low DOI: 10.7270/Q22F7T7F 2 source records