UCSF

ZINC02895827

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 5th, 2004 22 No

Popular Name: (E)-(5-ethyl-2-mercapto-3-thienyl)methylene-[2-[(5-ethyl-2-mercapto-3-thienyl)methyleneammonio]ethyl (E)-(5-ethyl-2-mercapto-3-thieny…

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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) 5.03 9.99 -99.06 2 2 2 28 370.634 7 ↓
Hi High (pH 8-9.5) 5.03 10.29 -44.48 1 2 -1 26 367.61 7 ↓
Mid Mid (pH 6-8) 5.03 10.13 -47.76 2 2 1 28 369.626 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-3-V Human Immunodeficiency Virus Type 1 Integrase (cluster #3 Of 6), Viral Viruses 6000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 6000 0.33 Binding ≤ 10μM

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