UCSF

ZINC64548792

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 34 Yes

Popular Name: 2-amino-N-[(1S)-2-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)azetidin-1-yl]-1-[(4-methoxyphenyl)meth 2-amino-N-[(1S)-2-[(2S)-2-(5,6-d…

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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) 3.41 7.85 -62.45 5 8 1 115 505.426 7 ↓
Mid Mid (pH 6-8) 3.41 7.46 -23.79 4 8 0 113 504.418 7 ↓
Lo Low (pH 4.5-6) 3.41 8.2 -97.3 6 8 2 116 506.434 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 3320 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 251 0.27 Binding ≤ 1μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 829 0.25 Binding ≤ 1μM
PCP_MOUSE Q7TMR0 Lysosomal Pro-X Carboxypeptidase, Mouse 251 0.27 Binding ≤ 10μM
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 829 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Intrinsic Pathway

Rings

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

No pre-computed analogs available. Try a structural similarity search.