< Back to small molecule database

BDBM50256262

E3L050052
Internal ID: BDB050052
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB050052/BDB050052.sdf
Basic Properties
Compound ID
E3L050052
Internal ID
BDB050052
Molecular formula
C114H161N29O28S3
Molecular weight
2481.918000
Exact mass
2480.122799
XLogP
-4.7865
TPSA
879.2700
HBA / HBD
32 / 30
Rotatable bonds
41
Heavy atoms / rings
174 / 9
Activity summary
Ki > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CUGMKURPXUMGSV-PHOGTTDVSA-N
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
Aliases
BDBM50256262 (preferred) BDBM50256262 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50256262 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50256262 Open - 10.1021/acs.jmedchem.7b01625 PMID: 29517911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050052/BDB050052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050052/BDB050052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050052/BDB050052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050052/BDB050052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050052/BDB050052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50256262 Ki >50000 nM Low DOI: 10.1021/acs.jmedchem.7b01625
PMID: 29517911 		1