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BDBM627155

E3L031364
Internal ID: BDB031364
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031364/BDB031364.sdf
Basic Properties
Compound ID
E3L031364
Internal ID
BDB031364
Molecular formula
C41H41ClN10O4S
Molecular weight
805.365000
Exact mass
804.272148
XLogP
6.6704
TPSA
182.2600
HBA / HBD
8 / 5
Rotatable bonds
11
Heavy atoms / rings
57 / 8
Activity summary
Kd unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
VMBHLIIQSKNFTN-YTTGMZPUSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1cccc3c1CCN3C(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)c1nnc(C)n1-2
Aliases
BDBM627155 (preferred) BDBM627155 (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:BDBM627155 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627155 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627155 Open - 10.7270/Q2HD80T6
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1cccc3c1CCN3C(=O)Nc1ccc3[nH]c(=O)[nH]c3c1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031364/BDB031364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031364/BDB031364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031364/BDB031364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031364/BDB031364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031364/BDB031364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627155 Kd 7 nM Very high DOI: 10.7270/Q2HD80T6 2 source records