Ligand |
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Ligand Name: (2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[(2S)-2-(3,5-dichlorophenyl)-2-(dimethylamino)acetamido]-3-methylpentanamide | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB675 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: Clc1cc(cc(Cl)c1)[C@H](N(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc2ccnc(n2)C#N | ||
Standard InChI: InChI=1S/C22H26Cl2N6O2/c1-5-13(2)19(21(31)27-12-17-6-7-26-18(11-25)28-17)29-22(32)20(30(3)4)14-8-15(23)10-16(24)9-14/h6-10,13,19-20H,5,12H2,1-4H3,(H,27,31)(H,29,32)/t13-,19-,20-/m0/s1 | ||
Molecular Formula: C22H26Cl2N6O2 | Mol. Weight: 476.14944 | logP: 3.10508 |
HBD: 2 | HBA: 6 | |
#Rotatable Bonds: 9 | TPSA: 111.01 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Deubiquitinase and deneddylase Dub1 | B0B9A0 (CDUB1_CHLT2) | Chlamydia trachomatis serovar L2 (strain 434/Bu / ATCC VR-902B) | 6FDU | D5W | IC50 : 204000 nM | PDBBind | SHOW |