UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35017443
35017443
35017473
35017473

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Popular Name: 1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-N-phenyl-pyrazole-4-carboxamide 1,2-bis(4-chlorophenyl)-3-hydrox…

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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) 4.53 10.88 -44.26 1 6 -1 79 439.278 4 ↓

Analogs

35017473
35017473
35017441
35017441

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Popular Name: N,1,2-tris(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carboxamide N,1,2-tris(4-chlorophenyl)-3-hyd…

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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) 5.21 11.4 -39.97 1 6 -1 79 473.723 4 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide 1,2-bis(4-chlorophenyl)-3-hydrox…

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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) 5.40 11.9 -44.05 1 6 -1 79 507.275 5 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide 1,2-bis(4-chlorophenyl)-3-hydrox…

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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) 5.42 11.84 -38.74 1 6 -1 79 507.275 5 ↓

Analogs

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Popular Name: N-(3-chlorophenyl)-1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carboxamide N-(3-chlorophenyl)-1,2-bis(4-chl…

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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) 5.18 11.41 -43.35 1 6 -1 79 473.723 4 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carboxamide N-(2-chlorophenyl)-1,2-bis(4-chl…

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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) 5.16 11.44 -42.86 1 6 -1 79 473.723 4 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-3-hydroxy-N-(4-methoxyphenyl)-5-oxo-pyrazole-4-carboxamide 1,2-bis(4-chlorophenyl)-3-hydrox…

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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) 4.59 10.18 -44.1 1 7 -1 88 469.304 5 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-N-(4-cyanophenyl)-3-hydroxy-5-oxo-pyrazole-4-carboxamide 1,2-bis(4-chlorophenyl)-N-(4-cya…

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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) 4.28 11.24 -39.12 1 7 -1 103 464.288 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 5.08 12.47 -42.68 1 8 -1 105 511.341 7 ↓

Analogs

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Popular Name: 4-[[1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carbonyl]amino]benzoic 4-[[1,2-bis(4-chlorophenyl)-3-hy…

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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) 4.44 11.43 -99.15 1 8 -2 119 482.279 5 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-3-hydroxy-N-(4-hydroxyphenyl)-5-oxo-pyrazole-4-carboxamide 1,2-bis(4-chlorophenyl)-3-hydrox…

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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 8.03 -43.92 2 7 -1 99 455.277 4 ↓

Analogs

35017441
35017441
35017443
35017443

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Popular Name: N-(4-chlorophenyl)-3-hydroxy-5-oxo-1,2-diphenyl-pyrazole-4-carboxamide N-(4-chlorophenyl)-3-hydroxy-5-o…

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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) 3.85 10.35 -49.79 1 6 -1 79 404.833 4 ↓

Analogs

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Popular Name: N-(4-bromophenyl)-3-hydroxy-5-oxo-1,2-diphenyl-pyrazole-4-carboxamide N-(4-bromophenyl)-3-hydroxy-5-ox…

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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) 3.98 10.46 -49.7 1 6 -1 79 449.284 4 ↓

Analogs

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Popular Name: 3-hydroxy-5-oxo-N,1,2-triphenyl-pyrazole-4-carboxamide 3-hydroxy-5-oxo-N,1,2-triphenyl-…

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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) 3.17 9.8 -53.91 1 6 -1 79 370.388 4 ↓

Analogs

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Popular Name: 1,2-bis(3-chlorophenyl)-N-(4-chlorophenyl)-3-hydroxy-5-oxo-pyrazole-4-carboxamide 1,2-bis(3-chlorophenyl)-N-(4-chl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURB-1-B UDP-N-acetylmuramate Dehydrogenase (cluster #1 Of 1), Bacterial Bacteria 8600 0.23 Binding ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 3000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURB_ECOLI P08373 UDP-N-acetylmuramate Dehydrogenase, Ecoli 8600 0.23 Binding ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 3000 0.25 Functional ≤ 10μM

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) 5.58 11.37 -44.12 1 6 -1 79 473.723 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2-bis(3-chlorophenyl)-3-hydroxy-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide 1,2-bis(3-chlorophenyl)-3-hydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MURB-1-B UDP-N-acetylmuramate Dehydrogenase (cluster #1 Of 1), Bacterial Bacteria 8700 0.21 Binding ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 2200 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURB_ECOLI P08373 UDP-N-acetylmuramate Dehydrogenase, Ecoli 8700 0.21 Binding ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 2200 0.23 Functional ≤ 10μM

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) 5.80 11.87 -43.08 1 6 -1 79 507.275 5 ↓

Parameters Provided:

ring.id = 14980
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 = 14980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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