UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2E)-2-(6-piperazin-1-ylbenzo[c][1]benzazepin-11-ylidene)acetonitrile (2E)-2-(6-piperazin-1-ylbenzo[c]…

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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) 3.14 9.71 -48.2 2 4 1 57 315.4 1 ↓
Mid Mid (pH 6-8) 3.14 8.41 -8.75 1 4 0 52 314.392 1 ↓

Analogs

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Popular Name: (2E)-2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]benzo[c][1]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-[4-(2-hydroxyethyl)pip…

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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) 3.11 7.06 -10.26 1 5 0 63 358.445 3 ↓
Lo Low (pH 4.5-6) 3.11 9.37 -40.7 2 5 1 65 359.453 3 ↓

Analogs

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Popular Name: (2E)-2-[2-methyl-6-(4-methylpiperazin-1-yl)benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[2-methyl-6-(4-methylpipe…

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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) 4.16 10.21 -8.51 0 4 0 43 342.446 1 ↓
Mid Mid (pH 6-8) 4.16 12.59 -43.3 1 4 1 44 343.454 1 ↓

Analogs

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Popular Name: (2E)-2-[6-(4-methylpiperazin-1-yl)benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[6-(4-methylpiperazin-1-y…

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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) 3.74 9.59 -8.65 0 4 0 43 328.419 1 ↓
Mid Mid (pH 6-8) 3.74 11.94 -43.33 1 4 1 44 329.427 1 ↓

Analogs

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Popular Name: (2E)-2-[2-chloro-6-(4-methylpiperazin-1-yl)benzo[c][2]benzazepin-11-ylidene]acetonitrile (2E)-2-[2-chloro-6-(4-methylpipe…

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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) 4.39 10.11 -7.52 0 4 0 43 362.864 1 ↓
Mid Mid (pH 6-8) 4.39 12.45 -44.44 1 4 1 44 363.872 1 ↓

Parameters Provided:

ring.id = 513772
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 = 513772 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513772&filter.purchasability=annotated

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