UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: o-tolyl(1H-pyrrol-3-yl)methanone o-tolyl(1H-pyrrol-3-yl)methanone

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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) 2.64 6.54 -8.98 1 2 0 33 185.226 2 ↓

Analogs

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Popular Name: m-tolyl(1H-pyrrol-3-yl)methanone m-tolyl(1H-pyrrol-3-yl)methanone

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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) 2.66 6.37 -9.59 1 2 0 33 185.226 2 ↓

Analogs

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Popular Name: (4-fluorophenyl)-(1H-pyrrol-3-yl)methanone (4-fluorophenyl)-(1H-pyrrol-3-yl…

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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) 2.40 5.77 -8.15 1 2 0 33 189.189 2 ↓

Analogs

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Popular Name: (3,4-dimethylphenyl)-(1H-pyrrol-3-yl)methanone (3,4-dimethylphenyl)-(1H-pyrrol-…

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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) 3.06 6.92 -9.69 1 2 0 33 199.253 2 ↓

Analogs

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Popular Name: (2-methoxyphenyl)-(1H-pyrrol-3-yl)methanone (2-methoxyphenyl)-(1H-pyrrol-3-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) 2.25 5.33 -11.29 1 3 0 42 201.225 3 ↓

Analogs

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Popular Name: (3-methoxyphenyl)-(1H-pyrrol-3-yl)methanone (3-methoxyphenyl)-(1H-pyrrol-3-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) 2.27 5 -11.74 1 3 0 42 201.225 3 ↓

Analogs

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Popular Name: (2-chlorophenyl)-(1H-pyrrol-3-yl)methanone (2-chlorophenyl)-(1H-pyrrol-3-yl…

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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) 2.87 6.42 -9.29 1 2 0 33 205.644 2 ↓

Analogs

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Popular Name: (3-chlorophenyl)-(1H-pyrrol-3-yl)methanone (3-chlorophenyl)-(1H-pyrrol-3-yl…

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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) 2.89 6.21 -9.57 1 2 0 33 205.644 2 ↓

Analogs

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Popular Name: (4-chlorophenyl)-(1-methylpyrrol-3-yl)methanone (4-chlorophenyl)-(1-methylpyrrol…

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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) 2.98 7.94 -8.02 0 2 0 22 219.671 2 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)-(1H-pyrrol-3-yl)methanone (3,4-dimethoxyphenyl)-(1H-pyrrol…

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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) 1.88 4.93 -11.37 1 4 0 51 231.251 4 ↓

Analogs

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Popular Name: (3,5-dimethoxyphenyl)-(1H-pyrrol-3-yl)methanone (3,5-dimethoxyphenyl)-(1H-pyrrol…

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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) 2.28 4.31 -11.14 1 4 0 51 231.251 4 ↓

Analogs

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Popular Name: 4-(2-methoxy-5-methyl-benzoyl)-1H-pyrrole-2-carboxylic 4-(2-methoxy-5-methyl-benzoyl)-1…

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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) 2.48 6.43 -55.06 1 5 -1 82 258.253 4 ↓

Analogs

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Popular Name: 4-(2-methoxy-5-methyl-benzoyl)-1-methyl-pyrrole-2-carboxylic 4-(2-methoxy-5-methyl-benzoyl)-1…

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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) 2.55 8.04 -50.67 0 5 -1 71 272.28 4 ↓

Analogs

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Popular Name: 4-(2,4-difluorobenzoyl)-N-[(1S)-2-hydroxy-1,2-dimethyl-propyl]-1H-pyrrole-2-carboxamide 4-(2,4-difluorobenzoyl)-N-[(1S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1259 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1258.92541 0.34 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) 2.43 4.26 -16.11 3 5 0 82 336.338 5 ↓

Analogs

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Popular Name: 4-(2,4-difluorobenzoyl)-N-[(1R)-2-hydroxy-1,2-dimethyl-propyl]-1H-pyrrole-2-carboxamide 4-(2,4-difluorobenzoyl)-N-[(1R)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1259 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1258.92541 0.34 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) 2.43 4.28 -16.22 3 5 0 82 336.338 5 ↓

Analogs

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Popular Name: (2Z,5E)-6-[4-(4-fluorobenzoyl)-1-methyl-pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoic (2Z,5E)-6-[4-(4-fluorobenzoyl)-1…

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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) 1.11 11.68 -52.86 0 6 -1 96 342.302 7 ↓

Analogs

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Popular Name: 4-(2-chlorobenzoyl)-N,N-dimethyl-1H-pyrrole-2-carboxamide 4-(2-chlorobenzoyl)-N,N-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) 2.54 6.77 -18.11 1 4 0 53 276.723 3 ↓

Analogs

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Popular Name: 4-(2,4-difluorobenzoyl)-N,N-dimethyl-1H-pyrrole-2-carboxamide 4-(2,4-difluorobenzoyl)-N,N-dime…

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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) 2.17 6.46 -17.48 1 4 0 53 278.258 3 ↓

Analogs

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Popular Name: 4-(2-fluorobenzoyl)-N,N-dimethyl-1H-pyrrole-2-carboxamide 4-(2-fluorobenzoyl)-N,N-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) 2.03 6.37 -19.42 1 4 0 53 260.268 3 ↓

Analogs

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Popular Name: 4-(2,6-difluorobenzoyl)-N,N-dimethyl-1H-pyrrole-2-carboxamide 4-(2,6-difluorobenzoyl)-N,N-dime…

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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) 2.15 6.43 -21.94 1 4 0 53 278.258 3 ↓

Analogs

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Popular Name: N,N-dimethyl-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide N,N-dimethyl-4-(2-methylbenzoyl)…

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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) 2.31 1.24 -18.19 1 4 0 53 256.305 3 ↓

Analogs

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Popular Name: 4-(4-chlorobenzoyl)-1H-pyrrole-2-carbonitrile 4-(4-chlorobenzoyl)-1H-pyrrole-2…

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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 5.95 -30.09 0 3 -1 55 229.646 2 ↓
Lo Low (pH 4.5-6) 2.91 6.41 -12.07 1 3 0 57 230.654 2 ↓

Analogs

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Popular Name: 4-(5-fluoro-2-methyl-benzoyl)-1H-pyrrole-2-carboxylic 4-(5-fluoro-2-methyl-benzoyl)-1H…

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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) 2.59 7.02 -51.93 1 4 -1 73 246.217 3 ↓

Analogs

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Popular Name: 4-(5-fluoro-2-methyl-benzoyl)-1-methyl-pyrrole-2-carboxylic 4-(5-fluoro-2-methyl-benzoyl)-1-…

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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 8.63 -46.22 0 4 -1 62 260.244 3 ↓

Analogs

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Popular Name: 4-(3,4,5-trifluorobenzoyl)-1H-pyrrole-2-carboxylic 4-(3,4,5-trifluorobenzoyl)-1H-py…

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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) 2.39 6.27 -47.94 1 4 -1 73 268.17 3 ↓

Analogs

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Popular Name: 1-methyl-4-(3,4,5-trifluorobenzoyl)pyrrole-2-carboxylic 1-methyl-4-(3,4,5-trifluorobenzo…

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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) 2.46 7.92 -43.25 0 4 -1 62 282.197 3 ↓

Analogs

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Popular Name: 4-(2,4,6-trifluorobenzoyl)-1H-pyrrole-2-carboxylic acid 4-(2,4,6-trifluorobenzoyl)-1H-py…

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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) 2.39 6.58 -51.95 1 4 -1 73 268.17 3 ↓

Analogs

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Popular Name: 4-(2,6-difluoro-4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid 4-(2,6-difluoro-4-methylbenzoyl)…

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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) 2.68 7.19 -55.61 1 4 -1 73 264.207 3 ↓

Analogs

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Popular Name: 4-(5-bromo-2-chloro-benzoyl)-1H-pyrrole-2-carboxylic 4-(5-bromo-2-chloro-benzoyl)-1H-…

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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) 3.46 7.45 -50.61 1 4 -1 73 327.541 3 ↓

Analogs

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Popular Name: 4-(5-bromo-2-chloro-benzoyl)-1-methyl-pyrrole-2-carboxylic 4-(5-bromo-2-chloro-benzoyl)-1-m…

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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) 3.53 9.07 -46.07 0 4 -1 62 341.568 3 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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