UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5211994
5211994

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Popular Name: Aminopropylon Aminopropylon

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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) 0.86 1.34 -47.14 2 6 1 60 303.386 4 ↓

Analogs

5780876
5780876

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Popular Name: 1-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamoyl]ethyl 1-[(1,5-dimethyl-3-oxo-2-phenyl-…

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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) 2.65 11.15 -31.64 1 7 0 82 411.433 7 ↓

Analogs

5780875
5780875

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Popular Name: 1-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamoyl]ethyl 1-[(1,5-dimethyl-3-oxo-2-phenyl-…

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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) 2.65 3.13 -29.51 1 7 0 82 411.433 7 ↓

Analogs

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Popular Name: (1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)carbamoylmethyl (1,5-dimethyl-3-oxo-2-phenyl-pyr…

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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) 2.29 3 -30.86 1 7 0 82 397.406 7 ↓

Analogs

16406543
16406543
36611778
36611778
3374843
3374843
3510663
3510663

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Popular Name: 2-(4-cyano-2-ethoxy-phenoxy)-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-acetamide 2-(4-cyano-2-ethoxy-phenoxy)-N-(…

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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) 1.91 2.87 -37.25 1 8 0 98 406.442 7 ↓

Analogs

25463980
25463980
25525686
25525686
25525700
25525700

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-1-propanoyl-indoline-5-sulfonamide N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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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) 1.69 8.63 -27.17 1 8 0 93 440.525 5 ↓
Hi High (pH 8-9.5) 1.69 8.68 -67.7 0 8 -1 95 439.517 5 ↓

Analogs

12916368
12916368

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Popular Name: 3-benzylsulfanyl-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-propanamide 3-benzylsulfanyl-N-(1,5-dimethyl…

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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) 2.90 0.68 -26.62 1 5 0 56 381.501 7 ↓

Analogs

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-9-isopropyl-3-(2-thienyl)-2,8,9-triazabicyclo[4.3.0]non N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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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) 3.42 11.36 -29.22 1 8 0 87 472.574 5 ↓

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: 1,2-bis(4-chlorophenyl)-N-cyclohexyl-3-hydroxy-5-oxo-pyrazole-4-carboxamide 1,2-bis(4-chlorophenyl)-N-cycloh…

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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) 4.74 10.74 -44.21 1 6 -1 79 445.326 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

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

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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) 4.86 11.47 -45.7 1 6 -1 79 487.75 5 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-3-hydroxy-5-oxo-N-phenethyl-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) 4.64 11.83 -43.75 1 6 -1 79 467.332 6 ↓

Analogs

35017471
35017471

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Popular Name: 1,2-bis(4-chlorophenyl)-3-hydroxy-N-[(1S)-1-(1-naphthyl)ethyl]-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) 5.95 14 -46.44 1 6 -1 79 517.392 5 ↓

Analogs

35017469
35017469

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Popular Name: 1,2-bis(4-chlorophenyl)-3-hydroxy-N-[(1R)-1-(1-naphthyl)ethyl]-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) 5.95 14.03 -46.52 1 6 -1 79 517.392 5 ↓

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

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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 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-4-(3,4-dichlorobenzoyl)-5-hydroxy-pyrazol-3-one 1,2-bis(4-chlorophenyl)-4-(3,4-d…

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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) 6.38 12.44 -38.14 0 5 -1 67 493.153 4 ↓

Analogs

40822858
40822858

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Popular Name: 1,2-bis(4-chlorophenyl)-5-hydroxy-4-(4-methoxybenzoyl)pyrazol-3-one 1,2-bis(4-chlorophenyl)-5-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 10000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURB_ECOLI P08373 UDP-N-acetylmuramate Dehydrogenase, Ecoli 10000 0.23 Binding ≤ 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) 5.15 10.82 -45.2 0 6 -1 76 454.289 5 ↓

Analogs

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Popular Name: 4-(4-butoxybenzoyl)-1,2-bis(4-chlorophenyl)-5-hydroxy-pyrazol-3-one 4-(4-butoxybenzoyl)-1,2-bis(4-ch…

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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 4500 0.22 Binding ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 7300 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURB_ECOLI P08373 UDP-N-acetylmuramate Dehydrogenase, Ecoli 4500 0.22 Binding ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 7300 0.21 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) 6.59 13.33 -44.48 0 6 -1 76 496.37 8 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-5-hydroxy-4-[4-(trifluoromethoxy)benzoyl]pyrazol-3-one 1,2-bis(4-chlorophenyl)-5-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 5400 0.22 Binding ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 2000 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 5400 0.22 Binding ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 2000 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) 6.06 11.32 -40.34 0 6 -1 76 508.259 6 ↓

Analogs

34947192
34947192

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Popular Name: 1,2-bis(4-chlorophenyl)-5-hydroxy-4-(4-phenylbenzoyl)pyrazol-3-one 1,2-bis(4-chlorophenyl)-5-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 6100 0.21 Binding ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 4900 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURB_ECOLI P08373 UDP-N-acetylmuramate Dehydrogenase, Ecoli 6100 0.21 Binding ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 4900 0.21 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) 6.89 14.92 -46.47 0 5 -1 67 500.361 5 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-5-hydroxy-4-(thiophene-2-carbonyl)pyrazol-3-one 1,2-bis(4-chlorophenyl)-5-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 5800 0.26 Binding ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 1000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURB_ECOLI P08373 UDP-N-acetylmuramate Dehydrogenase, Ecoli 5800 0.26 Binding ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 1000 0.30 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) 4.99 10.75 -44.38 0 5 -1 67 430.292 4 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-5-hydroxy-4-[4-(trifluoromethyl)benzoyl]pyrazol-3-one 1,2-bis(4-chlorophenyl)-5-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 5900 0.22 Binding ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 8300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURB_ECOLI P08373 UDP-N-acetylmuramate Dehydrogenase, Ecoli 5900 0.22 Binding ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 8300 0.22 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) 5.99 12.5 -39.62 0 5 -1 67 492.26 5 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-5-hydroxy-4-[2-(4-methoxyphenyl)acetyl]pyrazol-3-one 1,2-bis(4-chlorophenyl)-5-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) 5.02 12.61 -42.41 0 6 -1 76 468.316 6 ↓

Analogs

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Popular Name: 1,2-bis(4-chlorophenyl)-4-(cyclohexanecarbonyl)-5-hydroxy-pyrazol-3-one 1,2-bis(4-chlorophenyl)-4-(cyclo…

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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 8100 0.25 Binding ≤ 10μM
Z50186-2-O Staphylococcus Epidermidis (cluster #2 Of 2), Other Other 870 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MURB_ECOLI P08373 UDP-N-acetylmuramate Dehydrogenase, Ecoli 8100 0.25 Binding ≤ 10μM
Z50186 Z50186 Staphylococcus Epidermidis 870 0.29 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) 5.45 12.81 -41.93 0 5 -1 67 430.311 4 ↓

Analogs

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Popular Name: 4-(4-chlorobenzoyl)-1,2-bis(4-chlorophenyl)-5-hydroxy-pyrazol-3-one 4-(4-chlorobenzoyl)-1,2-bis(4-ch…

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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) 5.77 12.03 -40.95 0 5 -1 67 458.708 4 ↓

Analogs

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Popular Name: 6-cyclopropyl-1-methyl-3-oxo-N-[2-oxo-2-(prop-2-ynylamino)ethyl]-2H-pyrazolo[3,4-b]pyridine-4-carbox 6-cyclopropyl-1-methyl-3-oxo-N-[…

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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) -0.06 3.45 -17.74 3 8 0 109 327.344 5 ↓

Analogs

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Popular Name: N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenoxy]benzamide N-(1,5-dimethyl-3-oxo-2-phenyl-p…

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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) 4.82 11.8 -31.06 1 6 0 65 467.447 6 ↓

Analogs

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Popular Name: N-[(2-chloro-4-fluoro-phenyl)methyl]-N-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]-2H-chromen N-[(2-chloro-4-fluoro-phenyl)met…

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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) 4.60 14.04 -15.77 0 6 0 56 517.988 6 ↓

Analogs

35497481
35497481

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Popular Name: N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl] N-[[(4R)-2,2-dimethyl-1,3-dioxol…

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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) 3.04 11.58 -16.47 0 8 0 75 489.572 6 ↓

Analogs

35497478
35497478

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Popular Name: N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl] N-[[(4S)-2,2-dimethyl-1,3-dioxol…

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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) 3.04 11.5 -17.6 0 8 0 75 489.572 6 ↓

Analogs

35497485
35497485

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Popular Name: N-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]-N-[(1R)-tetralin-1-yl]indane-2-carboxamide N-[(1,5-dimethyl-3-oxo-2-phenyl-…

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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 16.36 -13.32 0 5 0 47 491.635 5 ↓

Analogs

35497483
35497483

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Popular Name: N-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)methyl]-N-[(1S)-tetralin-1-yl]indane-2-carboxamide N-[(1,5-dimethyl-3-oxo-2-phenyl-…

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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 16.43 -14.32 0 5 0 47 491.635 5 ↓

Analogs

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Popular Name: 3-((2-(2-aza-2-methoxy-1-methylvinyl)phenoxy)methyl)-4-bromo-2-methyl-1-phenyl-3-pyrazolin-5-one 3-((2-(2-aza-2-methoxy-1-methylv…

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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) 4.00 9.84 -23.08 0 6 0 58 430.302 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-2-oxo-ethyl]furan-3-carboxamide N-[2-[(1,5-dimethyl-3-oxo-2-phen…

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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) 0.64 4.49 -27.91 2 8 0 98 354.366 5 ↓

Analogs

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Popular Name: 4-(diethylaminomethyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)benzamide 4-(diethylaminomethyl)-N-(1,5-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) 2.77 11.32 -62.36 2 6 1 60 393.511 7 ↓

Analogs

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Popular Name: 1-benzyl-5-methyl-indazol-3-ol 1-benzyl-5-methyl-indazol-3-ol

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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) 3.62 4.56 -8.79 1 3 0 38 238.29 2 ↓
Mid Mid (pH 6-8) 3.62 5.32 -56.79 0 3 -1 41 237.282 2 ↓

Parameters Provided:

ring.id = 25
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 = 25 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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