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BDBM511605

E3L021103
Internal ID: BDB021103
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021103/BDB021103.sdf
Basic Properties
Compound ID
E3L021103
Internal ID
BDB021103
Molecular formula
C38H37N9O8
Molecular weight
747.769000
Exact mass
747.276509
XLogP
2.5728
TPSA
219.2300
HBA / HBD
12 / 4
Rotatable bonds
14
Heavy atoms / rings
55 / 7
Activity summary
IC50 unknown 11.00000000 nM
4 activity record(s) imported
InChIKey
LBBCBGBNFQQOSZ-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
Aliases
BDBM511605 (preferred) BDBM511605 (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:BDBM511605 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511605 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511605 Open - 10.7270/Q2G44TFM
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc(-c2nc3cnccn3c2NCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021103/BDB021103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021103/BDB021103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021103/BDB021103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021103/BDB021103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021103/BDB021103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511605 IC50 11 nM High DOI: 10.7270/Q2G44TFM 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511605 IC50 6930 nM Low DOI: 10.7270/Q2G44TFM 2 source records