Ligand
Ligand Name:   Ac-RVRHA-CONH-(2,4-dimethyl)benzyl
Ligand Type:   peptide-like
Ligand ID:   COVPDB1454 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)C(=O)NCc1cc(C)ccc1C
Standard InChI:   InChI=1S/C38H60N14O7/c1-20(2)30(52-33(56)27(49-24(6)53)9-7-13-44-37(39)40)35(58)50-28(10-8-14-45-38(41)42)32(55)51-29(16-26-18-43-19-47-26)34(57)48-23(5)31(54)36(59)46-17-25-15-21(3)11-12-22(25)4/h11-12,15,18-20,23,27-30H,7-10,13-14,16-17H2,1-6H3,(H,43,47)(H,46,59)(H,48,57)(H,49,53)(H,50,58)(H,51,55)(H,52,56)(H4,39,40,44)(H4,41,42,45)/t23-,27-,28-,29-,30-/m0/s1
Molecular Formula:   C38H60N14O7 Mol. Weight:   824.4769 logP:   -1.89912
HBD:   13 HBA:   10
#Rotatable Bonds:   24 TPSA:   344.15

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Rhomboid protease GlpG B7MDQ0 (GLPG_ECO45) Escherichia coli O45:K1 (strain S88 / ExPEC) 5MTF W6Q
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