Ligand |
||
Ligand Name: WR18(S,S) | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1152 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CCOC(=O)[C@@H]1O[C@@H]1C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | ||
Standard InChI: InChI=1S/C28H37N9O7/c1-2-43-27(42)22-21(44-22)26(41)36-18(9-5-11-29)24(39)35-19(10-6-12-33-28(31)32)25(40)37-20(23(30)38)13-15-14-34-17-8-4-3-7-16(15)17/h3-4,7-8,14,18-22,34H,2,5-6,9-10,12-13H2,1H3,(H2,30,38)(H,35,39)(H,36,41)(H,37,40)(H4,31,32,33)/t18-,19-,20-,21-,22+/m0/s1 | ||
Molecular Formula: C28H37N9O7 | Mol. Weight: 611.2816 | logP: -1.45235 |
HBD: 8 | HBA: 9 | |
#Rotatable Bonds: 17 | TPSA: 270.7 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Calpain-1 catalytic subunit | P97571 (CAN1_RAT) | Rattus norvegicus (Rat) | 2NQG | NQG | IC50 : 333 nM | PDBBind | SHOW |