UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39702677
39702677
39702680
39702680
39702681
39702681
39702682
39702682
39702683
39702683

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Popular Name: 3-phenyl-1-(4-phenylthiazol-2-yl)-1-(4,5,6,7-tetrahydro-3H-azepin-2-yl)urea 3-phenyl-1-(4-phenylthiazol-2-yl…

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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) 5.45 12.53 -18.23 1 5 0 58 390.512 4 ↓

Analogs

39702677
39702677
39702680
39702680
39702681
39702681
39702682
39702682
39702683
39702683

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Popular Name: 3-(2-methoxyphenyl)-1-(4-phenylthiazol-2-yl)-1-(4,5,6,7-tetrahydro-3H-azepin-2-yl)urea 3-(2-methoxyphenyl)-1-(4-phenylt…

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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) 5.46 12.21 -9.56 1 6 0 67 420.538 5 ↓

Analogs

39702677
39702677
39702680
39702680
39702681
39702681
39702682
39702682
39702683
39702683

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Popular Name: 3-(2-methoxyphenyl)-1-[4-(p-tolyl)thiazol-2-yl]-1-(4,5,6,7-tetrahydro-3H-azepin-2-yl)urea 3-(2-methoxyphenyl)-1-[4-(p-toly…

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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) 5.91 12.64 -18.9 1 6 0 67 434.565 5 ↓

Analogs

39702677
39702677
39702678
39702678
39702680
39702680
39702681
39702681
39702683
39702683

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Popular Name: 1-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-3-(2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-3H-azepin-2-yl)ure 1-[4-(3,4-dimethoxyphenyl)thiazo…

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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) 5.11 11.02 -21.14 1 8 0 85 480.59 7 ↓

Analogs

39702677
39702677
39702678
39702678
39702680
39702680
39702681
39702681
39702682
39702682

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-1-(4,5,6,7-tetrahydro-3H-azepin-2-yl)urea 3-(4-chlorophenyl)-1-[4-(3,4-dim…

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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) 5.78 12.16 -19.81 1 7 0 76 485.009 6 ↓

Parameters Provided:

ring.id = 123017
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 = 123017 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=123017&filter.purchasability=annotated

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