UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-ethynyl-1-(methoxymethoxy)-2-[1-(p-tolyl)vinyl]benzene 4-ethynyl-1-(methoxymethoxy)-2-[…

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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) 4.06 10.61 -6.69 0 2 0 18 278.351 5 ↓

Analogs

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Popular Name: 1,1-Bis(4-fluorophenyl)-1-butene 1,1-Bis(4-fluorophenyl)-1-butene

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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) 4.97 10.95 -3.56 0 0 0 0 244.284 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.46 9.4 -11.92 0 3 0 43 266.296 5 ↓

Analogs

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Popular Name: [(E)-3-amino-3-oxo-prop-1-enyl] [(E)-3-amino-3-oxo-prop-1-enyl]

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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) 3.52 9.29 -13.14 2 4 0 69 337.35 7 ↓

Analogs

34874902
34874902

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 74 0.31 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 210 0.29 Functional ≤ 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 74 0.31 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 74 0.31 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 210 0.29 Functional ≤ 10μM

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) 4.86 12.8 -15.32 0 7 0 80 442.508 12 ↓

Analogs

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Popular Name: methyl methyl

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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) 6.11 13.44 -11.68 0 6 0 71 467.345 11 ↓

Analogs

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Popular Name: methyl methyl

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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) 5.88 13.71 -13.18 0 6 0 71 446.927 11 ↓

Analogs

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Popular Name: methyl methyl

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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) 6.20 14.67 -12.74 0 5 0 62 468.443 11 ↓

Analogs

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Popular Name: methyl methyl

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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) 6.43 14.74 -12.49 0 5 0 62 488.861 11 ↓

Analogs

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Popular Name: methyl methyl

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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) 5.88 13.59 -13.58 0 6 0 71 446.927 11 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 7580 0.28 Binding ≤ 10μM
Z50607-10-O Human Immunodeficiency Virus 1 (cluster #10 Of 10), Other Other 9110 0.27 Functional ≤ 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 7580 0.28 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 7000 0.28 Functional ≤ 10μM

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) 4.99 12.63 -10.98 0 4 0 59 369.848 8 ↓

Analogs

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Popular Name: 1-(2,2-Difluoro-1-phenylvinyl)-4-fluorobenzene 1-(2,2-Difluoro-1-phenylvinyl)-4…

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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) 4.24 9.61 -3.2 0 0 0 0 234.22 2 ↓

Analogs

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Popular Name: 1-[2,2-Difluoro-1-(4-chlorophenyl)vinyl]-4-fluorobenzene 1-[2,2-Difluoro-1-(4-chloropheny…

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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) 4.92 10.13 -3.12 0 0 0 0 268.665 2 ↓

Analogs

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Popular Name: 1-[1-(4-Chlorophenyl)-2,2-difluorovinyl]-3,5-dimethylbenzene 1-[1-(4-Chlorophenyl)-2,2-difluo…

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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) 5.58 11.38 -2.78 0 0 0 0 278.729 2 ↓

Analogs

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Popular Name: 1-[2,2-Difluoro-1-(2-methylphenyl)vinyl]-4-fluorobenzene 1-[2,2-Difluoro-1-(2-methylpheny…

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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) 4.64 10.09 -3.64 0 0 0 0 248.247 2 ↓

Analogs

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Popular Name: 1-[2,2-Difluoro-1-(2-trifluoromethylphenyl)vinyl]-4-fluorobenzene 1-[2,2-Difluoro-1-(2-trifluorome…

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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) 5.08 10.18 -5.84 0 0 0 0 302.217 3 ↓

Analogs

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Popular Name: 1-(2,2-Difluoro-1-phenylvinyl)-2-trifluoromethylbenzene 1-(2,2-Difluoro-1-phenylvinyl)-2…

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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) 4.92 10.1 -6.05 0 0 0 0 284.227 3 ↓

Analogs

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Popular Name: (E)-3-(4-chlorophenyl)-3-(2-methoxyphenyl)prop-2-enoic (E)-3-(4-chlorophenyl)-3-(2-meth…

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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) 3.70 8.22 -53.39 0 3 -1 49 287.722 4 ↓
Lo Low (pH 4.5-6) 3.70 7.58 -7.58 1 3 0 47 288.73 4 ↓

Analogs

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Popular Name: 4-[2,2-dichloro-1-(4-hydroxy-3-nitro-phenyl)vinyl]-2-nitro-phenol 4-[2,2-dichloro-1-(4-hydroxy-3-n…

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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) 4.03 7.72 -19.01 2 8 0 132 371.132 4 ↓
Mid Mid (pH 6-8) 4.03 8.71 -46.85 1 8 -1 135 370.124 4 ↓

Analogs

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Popular Name: (4-methyl-1-phenyl-penta-1,3-dienyl)benzene (4-methyl-1-phenyl-penta-1,3-die…

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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) 5.44 12.01 -3.28 0 0 0 0 234.342 3 ↓

Analogs

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Popular Name: N,N-dimethyl-2,2-diphenyl-ethenamine N,N-dimethyl-2,2-diphenyl-ethena…

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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) 3.45 9.73 -3.37 0 1 0 3 223.319 3 ↓

Parameters Provided:

ring.id = 13851
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 13851 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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