UCSF

ZINC03979947

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2005 46 No

Popular Name: Cc1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)N)NC[C@@H]([C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)c4ccccn4)O Cc1ccc(cc1)c2ccc(cc2)C[C@@H](C(=…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.43 -6.39 -56.14 7 9 1 151 622.79 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.18 Binding ≤ 10μM
PLM1-1-E Plasmepsin 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 115 0.21 Binding ≤ 10μM
PLM2-1-E Plasmepsin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 121 0.21 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5000 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLM1_PLAFA P39898 Plasmepsin 1, Plafa 115 0.21 Binding ≤ 1μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 121 0.21 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 1700 0.18 Binding ≤ 10μM
PLM1_PLAFA P39898 Plasmepsin 1, Plafa 115 0.21 Binding ≤ 10μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 121 0.21 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5000 0.16 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Collagen degradation
Metabolism of Angiotensinogen to Angiotensins
MHC class II antigen presentation

Analogs ( Draw Identity 99% 90% 80% 70% )