UCSF

ZINC00378481

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2005 18 Yes

Popular Name: 2-(2,5-Dimethyl-pyrrol-1-yl)-3-phenyl-propionic acid 2-(2,5-Dimethyl-pyrrol-1-yl)-3-p…

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CAS Number: 130016-75-0

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) 2.40 9.85 -45.87 0 3 -1 45 242.298 4 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CYSP_TRYCR P25779 Cruzipain, Trycr 1000 0.47 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 1000 0.47 Binding ≤ 10μM

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