UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(benzylamino)-1-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione 5-(benzylamino)-1-[(3,5-dimethyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 9500 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) 2.99 8.51 -11.1 2 5 0 67 335.407 5 ↓

Analogs

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Popular Name: Honokiol Honokiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 4200 0.38 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 1800 0.40 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2100 0.40 Binding ≤ 10μM
Z100499-1-O SARS Coronavirus (cluster #1 Of 2), Other Other 6500 0.36 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 3300 0.38 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) 5.01 6.6 -5.41 2 2 0 40 266.34 5 ↓

Analogs

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Popular Name: [4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid [4-(2,5-dimethyl-1H-pyrrol-1-yl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 900 0.50 Binding ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2100 0.47 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) 2.06 8.97 -45.21 0 3 -1 45 228.271 3 ↓

Analogs

36889556
36889556

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Popular Name: 5,6-dichloro-1-[(2-chlorophenyl)methyl]benzoimidazol-2-amine 5,6-dichloro-1-[(2-chlorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 6000 0.37 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) 4.79 10.36 -8.98 2 3 0 44 326.614 2 ↓

Analogs

13837985
13837985

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Popular Name: 1-(5-chloropyridin-1-ium-2-yl)-3-[(1R)-1-phenylethyl]thiourea 1-(5-chloropyridin-1-ium-2-yl)-3…

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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 1200 0.44 Binding ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 200 0.49 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 10 0.59 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) 3.89 9.23 -32.83 3 3 1 38 292.815 5 ↓

Analogs

13838100
13838100

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Popular Name: (Z)-[(5-bromo-2-pyridyl)amino]-[(1R)-1-phenylethyl]iminio-methanethiolate (Z)-[(5-bromo-2-pyridyl)amino]-[…

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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 1600 0.43 Binding ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2700 0.41 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 5 0.61 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) 4.06 9.56 -11.04 2 3 0 39 336.258 4 ↓
Mid Mid (pH 6-8) 4.02 9.67 -12.6 2 3 0 37 336.258 5 ↓
Lo Low (pH 4.5-6) 4.02 -1.91 -29.64 3 3 1 38 337.266 5 ↓

Analogs

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Popular Name: AMD 3465 hexahydrobromide AMD 3465 hexahydrobromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 112 0.32 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.37 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 9 0.38 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
Hi High (pH 8-9.5) 0.24 5.75 -168.11 7 6 3 75 413.634 6 ↓
Hi High (pH 8-9.5) 0.24 4.34 -107.26 6 6 2 70 412.626 6 ↓
Mid Mid (pH 6-8) 0.24 5.03 -177.16 7 6 3 78 413.634 6 ↓

Analogs

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Popular Name: Adefovir Adefovir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102020-1-O Porcine Endogenous Retrovirus (cluster #1 Of 1), Other Other 3400 0.43 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 5000 0.41 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 200 0.52 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7700 0.40 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 7900 0.40 Functional ≤ 10μM
Z50611-2-O Moloney Murine Leukemia Virus (cluster #2 Of 3), Other Other 530 0.49 Functional ≤ 10μM
Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 2200 0.44 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 6600 0.40 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 1700 0.45 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 420 0.50 Functional ≤ 10μM
Z80295-4-O MT4 (Lymphocytes) (cluster #4 Of 8), Other Other 7500 0.40 Functional ≤ 10μM
Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 7000 0.40 Functional ≤ 10μM
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 2000 0.44 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) -0.98 0.91 -42.93 3 9 -1 139 272.181 5 ↓

Analogs

8787480
8787480

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Popular Name: 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzoimidazole 2-(2,6-difluorophenyl)-1-[(2,6-d…

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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 840 0.33 Binding ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 1700 0.31 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) 5.67 11.83 -14.85 0 2 0 18 356.322 3 ↓

Analogs

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Popular Name: Dapivirine Dapivirine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 8 0.45 Functional ≤ 10μM
Z80295-7-O MT4 (Lymphocytes) (cluster #7 Of 8), Other Other 8 0.45 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) 5.40 2.17 -7.58 2 5 0 73 329.407 4 ↓

Parameters Provided:

target.name = Z50607-2-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z50607-2-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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