UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35892346
35892346
35892348
35892348

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Popular Name: 1-[4-(cyclopropylBLAHyl)piperazin-1-yl]ethanone 1-[4-(cyclopropylBLAHyl)piperazi…

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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 11.18 -11.66 0 5 0 49 370.522 2 ↓

Analogs

35892222
35892222
35892356
35892356
35892358
35892358
35892457
35892457
35892458
35892458

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Popular Name: 1-[4-(cyclopropylBLAHyl)piperazin-1-yl]-3,3-dimethyl-butan-1-one 1-[4-(cyclopropylBLAHyl)piperazi…

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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) 4.84 13.85 -9.64 0 5 0 49 426.63 4 ↓

Analogs

35892369
35892369
35892371
35892371

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Popular Name: 3-chloro-1-[4-(cyclopropylBLAHyl)piperazin-1-yl]-2,2-dimethyl-propan-1-one 3-chloro-1-[4-(cyclopropylBLAHyl…

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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) 4.63 13.06 -9.39 0 5 0 49 447.048 4 ↓

Analogs

35892212
35892212
35892442
35892442
35892444
35892444
35892446
35892446
35892447
35892447

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Popular Name: (2S)-2-chloro-1-[4-(cyclopropylBLAHyl)piperazin-1-yl]propan-1-one (2S)-2-chloro-1-[4-(cyclopropylB…

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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) 3.84 12.4 -10.15 0 5 0 49 418.994 3 ↓

Analogs

35892442
35892442
35892444
35892444
35892446
35892446
35892447
35892447
35892210
35892210

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Popular Name: (2R)-2-chloro-1-[4-(cyclopropylBLAHyl)piperazin-1-yl]propan-1-one (2R)-2-chloro-1-[4-(cyclopropylB…

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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) 3.84 12.4 -9.76 0 5 0 49 418.994 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(cyclopropylBLAHyl)piperazin-1-yl]heptan-1-one 1-[4-(cyclopropylBLAHyl)piperazi…

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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) 5.82 15.07 -10.99 0 5 0 49 440.657 7 ↓

Analogs

35892356
35892356
35892358
35892358
35892457
35892457
35892458
35892458
35892147
35892147

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Popular Name: 1-[4-(cyclopropylBLAHyl)piperazin-1-yl]-3-methyl-butan-1-one 1-[4-(cyclopropylBLAHyl)piperazi…

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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) 4.52 13.32 -10.49 0 5 0 49 412.603 4 ↓

Analogs

35892952
35892952
35888213
35888213
35553186
35553186

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Popular Name: (4-allylpiperazin-1-yl)-cyclopropyl-BLAH (4-allylpiperazin-1-yl)-cyclopro…

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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) 4.19 13.39 -42.55 1 4 1 33 369.558 4 ↓
Mid Mid (pH 6-8) 4.19 11.14 -6.25 0 4 0 32 368.55 4 ↓

Analogs

35888213
35888213
35553186
35553186

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Popular Name: cyclopropyl-(4-isopropylpiperazin-1-yl)BLAH cyclopropyl-(4-isopropylpiperazi…

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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) 4.22 13.33 -40.73 1 4 1 33 371.574 3 ↓
Mid Mid (pH 6-8) 4.22 11.17 -6.26 0 4 0 32 370.566 3 ↓

Analogs

35888213
35888213
35892949
35892949
35553186
35553186
35553264
35553264
35553268
35553268

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Popular Name: N-[2-[4-(cyclopropylBLAHyl)piperazin-1-yl]ethyl]-N-propyl-propan-1-amine N-[2-[4-(cyclopropylBLAHyl)piper…

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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) 5.34 14.74 -41.17 1 5 1 37 456.724 9 ↓
Hi High (pH 8-9.5) 5.34 12.62 -6.01 0 5 0 35 455.716 9 ↓
Lo Low (pH 4.5-6) 5.34 16.95 -129.09 2 5 2 38 457.732 9 ↓

Parameters Provided:

ring.id = 39783
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 = 39783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39783&filter.purchasability=annotated

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