UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49785960
49785960

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Popular Name: 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2,5,6-trichloro-indole-3-carbal 1-[(2R,3R,4S,5R)-5-(azidomethyl)…

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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 10000 0.28 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 320 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 320 0.36 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 10000 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) 4.18 -0.74 -13.82 2 8 0 121 405.625 4 ↓

Analogs

49020886
49020886

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-2,5,6-trichloro-indole-3-carbon 1-[(2R,3R,4S,5R)-5-(azidomethyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 3000 0.31 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 3000 0.31 Functional ≤ 10μM
Z50530 Z50530 Human Herpesvirus 5 3000 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) 4.15 0 -12.28 2 8 0 128 402.625 3 ↓

Analogs

49032322
49032322

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]indole-3-carbal 2,5,6-trichloro-1-[(2R,3R,4S,5S)…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 600 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 600 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) 3.78 2.81 -14.13 2 5 0 72 382.602 3 ↓

Analogs

49032116
49032116

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5,6-trichloro-1-[(2R,3R,4S,5S)-5-(fluoromethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]indole-3-carbon 2,5,6-trichloro-1-[(2R,3R,4S,5S)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 2700 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 2700 0.34 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) 3.75 3.49 -12.14 2 5 0 78 379.602 2 ↓

Parameters Provided:

ring.id = 13654
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 = 13654 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13654&filter.purchasability=annotated

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