UCSF

ZINC18037522

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2008 16 Yes

Popular Name: Zerit Zerit

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3056-17-5 , 84414-90-4

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) -0.54 0 -17.97 2 6 0 84 224.216 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0682670A1; EP0682670B1; US5410033; US5455339 IBM Patent Data
Target Reverse Transcriptase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 651 0.54 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 0.57 Functional ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 450 0.56 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 450 0.56 Binding ≤ 10μM
Z80052 Z80052 C8166 (Leukemic T-cells) 80 0.62 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 160 0.59 Functional ≤ 10μM
Z80071 Z80071 CEM-0 (T-cell Leukemia) 1200 0.52 Functional ≤ 10μM
Z80073 Z80073 CEM-c113 10000 0.44 Functional ≤ 10μM
Z80076 Z80076 CEM-SS (T-cell Leukemia) 59 0.63 Functional ≤ 10μM
Z80077 Z80077 CEM-TK(-) 10000 0.44 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 770 0.53 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 2000 0.50 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 18 0.68 Functional ≤ 10μM

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

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