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Kvlhkrtlg

E3L032998
Internal ID: BDB032998
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032998/BDB032998.sdf
Basic Properties
Compound ID
E3L032998
Internal ID
BDB032998
Molecular formula
C47H86N16O11
Molecular weight
1051.306000
Exact mass
1050.666198
XLogP
-3.4758
TPSA
458.9700
HBA / HBD
15 / 17
Rotatable bonds
37
Heavy atoms / rings
74 / 1
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
XBOOBLPWYHOSHH-ZZVRQBHTSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)[C@@H](C)O
Aliases
BDBM655769 (preferred) Kvlhkrtlg (source_name) BDBM655769 (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:BDBM655769 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655769 Open - 10.7270/Q22N56JB
PubChem CID171392575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032998/BDB032998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032998/BDB032998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032998/BDB032998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032998/BDB032998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032998/BDB032998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655769 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1