UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35892339
35892339
35892341
35892341

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-(3-nitrophenyl)methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 4.05 14.57 -16.26 0 8 0 95 477.59 4 ↓

Analogs

35892366
35892366
35892367
35892367
35892540
35892540

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Popular Name: (2-chloro-4-nitro-phenyl)-[4-(cyclopropylBLAHyl)piperazin-1-yl]methanone (2-chloro-4-nitro-phenyl)-[4-(cy…

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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) 4.68 15.16 -12.12 0 8 0 95 512.035 4 ↓

Analogs

35892400
35892400
35892401
35892401

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-(2-fluorophenyl)methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 4.23 14.03 -13.18 0 5 0 49 450.583 3 ↓

Analogs

35552655
35552655
35552659
35552659

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 4.15 12.48 -12.09 0 7 0 68 492.645 5 ↓

Analogs

35892403
35892403
35892405
35892405

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 4.98 14.86 -12.16 0 5 0 49 500.59 4 ↓

Analogs

35892410
35892410
35892412
35892412

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Popular Name: (4-chloro-3-nitro-phenyl)-[4-(cyclopropylBLAHyl)piperazin-1-yl]methanone (4-chloro-3-nitro-phenyl)-[4-(cy…

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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) 4.68 14.97 -15.3 0 8 0 95 512.035 4 ↓

Analogs

35892418
35892418
35892420
35892420

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-(4-methyl-3-nitro-phenyl)methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 4.45 15.23 -15.84 0 8 0 95 491.617 4 ↓

Analogs

35892434
35892434
35892436
35892436

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Popular Name: (4-butoxyphenyl)-[4-(cyclopropylBLAHyl)piperazin-1-yl]methanone (4-butoxyphenyl)-[4-(cyclopropyl…

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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) 5.61 15.7 -10.52 0 6 0 59 504.7 7 ↓

Analogs

35892438
35892438
35892440
35892440

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 4.13 12.79 -15.79 0 7 0 68 492.645 5 ↓

Analogs

35892217
35892217
35892343
35892343
35552622
35552622
35552604
35552604
35552649
35552649

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Popular Name: (4-butylphenyl)-[4-(cyclopropylBLAHyl)piperazin-1-yl]methanone (4-butylphenyl)-[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) 5.97 16.87 -10.28 0 5 0 49 488.701 6 ↓

Analogs

35892449
35892449
35892451
35892451

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-(3-methoxyphenyl)methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 4.14 13.17 -10.92 0 6 0 59 462.619 4 ↓

Analogs

35892343
35892343
35892213
35892213
35552622
35552622
35552604
35552604
35552649
35552649

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-(4-ethylphenyl)methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 5.03 15.31 -10.37 0 5 0 49 460.647 4 ↓

Analogs

35892469
35892469
35892470
35892470

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Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 5.01 14.87 -10.36 0 5 0 49 500.59 4 ↓

Analogs

35892472
35892472
35892474
35892474

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Popular Name: (2-bromophenyl)-[4-(cyclopropylBLAHyl)piperazin-1-yl]methanone (2-bromophenyl)-[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) 4.87 14.55 -11.11 0 5 0 49 511.489 3 ↓

Analogs

35892476
35892476
35892477
35892477

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(cyclopropylBLAHyl)piperazin-1-yl]-(2-methoxyphenyl)methanone [4-(cyclopropylBLAHyl)piperazin-…

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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) 4.67 13.48 -13.66 0 6 0 59 462.619 4 ↓

Analogs

35892479
35892479
35892480
35892480

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Popular Name: (3-chlorophenyl)-[4-(cyclopropylBLAHyl)piperazin-1-yl]methanone (3-chlorophenyl)-[4-(cyclopropyl…

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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) 4.76 14.38 -11.25 0 5 0 49 467.038 3 ↓

Parameters Provided:

ring.id = 39778
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 = 39778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39778&filter.purchasability=annotated

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