UCSF

ZINC36151606

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 28 No

Popular Name: 4-[5-[(Z)-[(3aR,7aS)-3-cyano-3a,4,5,6,7,7a-hexahydrobenzothiophen-2-yl]iminomethyl]-2-furyl]-2-chlor 4-[5-[(Z)-[(3aR,7aS)-3-cyano-3a,…

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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) 5.24 11.74 -50.56 0 5 -1 89 411.89 4 ↓
Lo Low (pH 4.5-6) 5.24 12.76 -70.8 1 5 0 91 412.898 4 ↓
Lo Low (pH 4.5-6) 5.24 12.9 -69.57 1 5 0 91 412.898 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 5600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 2400 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Uptake and function of anthrax toxins

Rings

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