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Ilpkvlhkrtlgl

E3L032996
Internal ID: BDB032996
Activity data available Local docking-ready structure
Dock with Q16531
Structure
/e3_file/ligand_db/generated/BDB032996/BDB032996.sdf
Basic Properties
Compound ID
E3L032996
Internal ID
BDB032996
Molecular formula
C70H126N20O15
Molecular weight
1487.903000
Exact mass
1486.971153
XLogP
-1.8921
TPSA
566.5800
HBA / HBD
19 / 20
Rotatable bonds
50
Heavy atoms / rings
105 / 2
Activity summary
Kd < 20000.00000000 nM
1 activity record(s) imported
InChIKey
BWCNIXJXYLHCII-HYUVAOPMSA-N
SMILES
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(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)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C
Aliases
BDBM655767 (preferred) Ilpkvlhkrtlgl (source_name) BDBM655767 (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:BDBM655767 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM655767 Open - 10.7270/Q22N56JB
PubChem CID171392573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(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)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032996/BDB032996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032996/BDB032996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032996/BDB032996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032996/BDB032996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032996/BDB032996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM655767 Kd <20000 nM Uncertain DOI: 10.7270/Q22N56JB 1