UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21958385
21958385
22610930
22610930
49037603
49037603

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Popular Name: 1H-1,4-diazepine, 1,4-bis(3,5-dichlorobenzoyl)hexahydro- 1H-1,4-diazepine, 1,4-bis(3,5-di…

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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) 4.20 -0.16 -15.51 0 4 0 40 446.161 2 ↓

Analogs

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Popular Name: [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-propylphenyl)methanone [4-(3-chlorobenzoyl)-1,4-diazepa…

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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) 3.59 11.97 -11.75 0 4 0 41 384.907 4 ↓

Analogs

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Popular Name: N-[2-methyl-5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide N-[2-methyl-5-[4-(3-methylbenzoy…

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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) 1.65 9.61 -25.19 1 6 0 70 393.487 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone [4-(4-chlorobenzoyl)-1,4-diazepa…

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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) 2.94 10.37 -15.22 0 4 0 41 377.271 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone [4-(3-chlorobenzoyl)-1,4-diazepa…

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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) 2.91 10.36 -13.51 0 4 0 41 377.271 2 ↓

Analogs

26356311
26356311
1113951
1113951
19679955
19679955

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone [4-(4-chlorobenzoyl)-1,4-diazepa…

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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) 2.96 10.27 -13.97 0 4 0 41 377.271 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(2-hydroxy-4-methyl-phenyl)methanone [4-(3-chlorobenzoyl)-1,4-diazepa…

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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) 3.19 8.03 -14.86 1 5 0 61 372.852 2 ↓
Hi High (pH 8-9.5) 3.19 8.86 -55.67 0 5 -1 64 371.844 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methyl-phenyl)methanone [4-(3-chlorobenzoyl)-1,4-diazepa…

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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) 2.82 10.56 -10.7 0 4 0 41 374.843 2 ↓

Parameters Provided:

ring.id = 9465
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 = 9465 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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