UCSF

ZINC36330294

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 43 No

Popular Name: [(3S)-3-benzamido-5-phenyl-pentanoyl] [(3S)-3-benzamido-5-phenyl-penta…

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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) 6.23 19.66 -22.42 2 7 0 102 576.693 16 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRB1-2-E Beta-chymotrypsin (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTRB1_HUMAN P17538 Beta-chymotrypsin, Human 10000 0.16 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cobalamin (Cbl, vitamin B12) transport and metabolism

Rings

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

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