UCSF

ZINC13493358

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 36 Yes

Popular Name: N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-2-hydroxy-propyl]carbamoyl]- N-[(1S)-1-[[(1S,2S)-1-benzyl-3-[…

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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) 2.04 4.1 -53.03 7 9 1 151 498.648 14 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLM1-1-E Plasmepsin 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.22 Binding ≤ 10μM
PLM2-1-E Plasmepsin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLM1_PLAFA P39898 Plasmepsin 1, Plafa 2900 0.22 Binding ≤ 10μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 3300 0.21 Binding ≤ 10μM

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