UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorophenyl){2-[(2-methoxyphenyl)imino]-4-methylidene-3-thia-1-azaspiro[4.5]dec-1-yl}methanone (2-chlorophenyl){2-[(2-methoxyph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.89 11.08 -24.86 0 4 0 42 426.969 3 ↓
Lo Low (pH 4.5-6) 2.58 11.51 -28.08 1 4 1 41 427.977 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[4-(2,6-difluorophenyl)-5-ethylpyrimidin-2-yl]-N,N-dimethyliminoformamide N'-[4-(2,6-difluorophenyl)-5-eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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
Lo Low (pH 4.5-6) -0.71 11.3 -30.62 1 4 1 41 291.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorophenyl){2-[(4-methoxyphenyl)imino]-4-methyl-2,3-dihydro-1,3-thiazol-3-yl}methanone (2-chlorophenyl){2-[(4-methoxyph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.70 10.47 -28.63 1 4 1 42 359.858 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-3,4-dihydro-1H-benzo[c]pyran-1-one 3-nitro-3,4-dihydro-1H-benzo[c]p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.52 5.79 -10.78 0 5 0 72 193.158 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[4-(trifluoromethoxy)phenyl]-4-hydroxy-1-methyl-2,2-dioxo-1,2-dihydro-2lambda~6~,1-benzothiazine-3-carboxamide N3-[4-(trifluoromethoxy)phenyl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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
Lo Low (pH 4.5-6) 2.51 4.26 -13.59 1 7 0 93 414.361 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-N'-[2-(5-oxo-4,5-dihydro-1H-pyrazol-4-yl)phenyl]iminoformamide N,N-dimethyl-N'-[2-(5-oxo-4,5-di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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
Mid Mid (pH 6-8) 1.85 2.1 -11.42 2 5 0 65 230.271 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-acetyl-3-amino-3-(2-chlorophenyl)acrylate methyl 2-acetyl-3-amino-3-(2-chl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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
Mid Mid (pH 6-8) 2.59 4.66 -40.49 1 4 -1 73 252.677 4 ↓
Mid Mid (pH 6-8) 2.59 5.76 -45.3 1 4 -1 73 252.677 4 ↓
Mid Mid (pH 6-8) 2.59 4.75 -35.23 1 4 -1 73 252.677 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-(dimethylamino)acryloyl]-4-hydroxy-6-methyl-2H-pyran-2-one 3-[3-(dimethylamino)acryloyl]-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.30 5.82 -47.79 0 5 -1 74 222.22 3 ↓
Mid Mid (pH 6-8) 0.50 6.09 -51.61 0 5 -1 74 222.22 3 ↓
Lo Low (pH 4.5-6) 0.30 4.8 -25.63 1 5 0 71 223.228 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-anilino-4-(4-phenylpiperazino)cyclopent-2-en-1-one 2-anilino-4-(4-phenylpiperazino)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.12 8.44 -9.3 0 4 0 36 333.435 3 ↓
Mid Mid (pH 6-8) 3.12 10.57 -56.17 1 4 1 37 334.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-anilino-4-(4-phenylpiperazino)cyclopent-2-en-1-one 2-anilino-4-(4-phenylpiperazino)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.12 8.4 -9.17 0 4 0 36 333.435 3 ↓
Mid Mid (pH 6-8) 3.12 10.56 -56.19 1 4 1 37 334.443 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-6-methylphenyl)-N'-[2-(2-pyridyl)ethyl]thiourea N-(2-chloro-6-methylphenyl)-N'-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.69 8.76 -13.64 2 3 0 39 305.834 5 ↓
Lo Low (pH 4.5-6) 3.01 8.28 -13.44 2 3 0 37 305.834 6 ↓
Lo Low (pH 4.5-6) 3.01 8.64 -40.51 3 3 1 38 306.842 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dichlorobenzyl)-4-propyl-4H-1,2,4-triazole-3-thiol 5-(3,4-dichlorobenzyl)-4-propyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.68 10.03 -15.05 1 3 0 34 302.23 4 ↓
Mid Mid (pH 6-8) 4.40 9.87 -44.2 0 3 -1 31 301.222 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-hydroxy-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-1-[4-(trifluoromethyl)piperidino]ethan-1-one 2-[(5-hydroxy-4-phenyl-4H-1,2,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.80 7.8 -52.76 0 6 -1 74 385.391 5 ↓
Mid Mid (pH 6-8) 2.35 8.64 -16.44 1 6 0 71 386.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(anilinocarbonyl)oxy]-2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]benzenecarboximidamide N'-[(anilinocarbonyl)oxy]-2,6-di…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.18 10.01 -8.93 2 6 0 72 484.261 8 ↓
Mid Mid (pH 6-8) 6.18 10.21 -43.26 1 6 -1 74 483.253 8 ↓
Mid Mid (pH 6-8) 6.18 10.36 -13.05 2 6 0 72 484.261 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-methoxyphenoxy)ethanimidoyl]-N'-[3-(trifluoromethyl)phenyl]thiourea N-[2-(4-methoxyphenoxy)ethanimid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.51 7.74 -45.38 4 5 1 70 384.403 8 ↓
Mid Mid (pH 6-8) 3.51 7.27 -15.34 3 5 0 69 383.395 8 ↓

Analogs

4394818
4394818

Draw Identity 99% 90% 80% 70%

Popular Name: N3-[(4-chlorophenyl)(imino)methyl]-6-(2,2,2-trifluoroethoxy)nicotinamide N3-[(4-chlorophenyl)(imino)methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.50 5.52 -13.33 2 5 0 75 357.719 6 ↓
Hi High (pH 8-9.5) 2.56 4.1 -40.54 1 5 -1 81 356.711 6 ↓
Mid Mid (pH 6-8) 2.37 4.75 -43.7 3 5 1 79 358.727 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-chlorophenyl)-5-{[3-(2-thienyl)-1,2,4-thiadiazol-5-yl]thio}-4H-1,2,4-triazol-3-ol 4-(4-chlorophenyl)-5-{[3-(2-thie…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.55 7.29 -43.11 0 6 -1 80 392.898 4 ↓
Mid Mid (pH 6-8) 4.09 8.12 -12.04 1 6 0 76 393.906 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl {[(2,4-difluoroanilino)carbothioyl]amino}methanimidate methyl {[(2,4-difluoroanilino)ca…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.12 1.42 -7.72 3 4 0 60 245.254 4 ↓
Mid Mid (pH 6-8) 1.12 2.31 -34.52 4 4 1 61 246.262 4 ↓
Mid Mid (pH 6-8) 1.93 2.12 -10.94 3 4 0 59 245.254 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O1-(3-{[2-oxo-5-(trifluoromethyl)-1,2-dihydro-1-pyridinyl]methyl}benzoyl)-4-chloro-1-benzenecarbohydroximamide O1-(3-{[2-oxo-5-(trifluoromethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 12.77 -24.9 2 6 0 87 449.816 7 ↓
Lo Low (pH 4.5-6) 4.27 12.64 -43.15 3 6 1 86 450.824 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-{[5-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-yl]thio}-6-methylpyrimidine-4-carboxylate methyl 2-{[5-(3,5-dichlorophenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.31 9.18 -9.11 1 7 0 94 396.259 5 ↓
Mid Mid (pH 6-8) 4.31 8.82 -42.35 0 7 -1 92 395.251 5 ↓
Mid Mid (pH 6-8) 4.31 8.8 -10.5 1 7 0 94 396.259 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]methyl}thio)-4-phenyl-4H-1,2,4-triazol-3-ol 5-({[3-chloro-5-(trifluoromethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.07 7.85 -49.82 0 5 -1 67 385.778 5 ↓
Mid Mid (pH 6-8) 3.61 8.69 -10.85 1 5 0 64 386.786 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-{[4-(tert-butyl)phenoxy]methyl}-6-[(2-chlorophenyl)imino]-3,6-dihydropyrimidin-4-ol 2-{[4-(tert-butyl)phenoxy]methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.89 10.94 -12.33 2 5 0 67 383.879 6 ↓
Hi High (pH 8-9.5) 6.34 8.65 -48.16 1 5 -1 70 382.871 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: O1-{3-[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanoyl}-4-(trifluoromethoxy)benzene-1-carbohydroximamide O1-{3-[2-oxo-3-(trifluoromethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9.12 -49.8 3 7 1 95 438.304 10 ↓
Mid Mid (pH 6-8) 2.51 9.23 -22.88 2 7 0 96 437.296 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[6-hydroxy-2-(2-pyridyl)pyrimidin-4-yl]acetamide N1-[6-hydroxy-2-(2-pyridyl)pyrim…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.01 2.22 -21.95 2 6 0 88 230.227 2 ↓
Mid Mid (pH 6-8) 0.45 1.34 -59.21 1 6 -1 91 229.219 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-chlorophenyl)-5-methyl-4-isoxazolyl]-2-pyrimidinethiol 4-[3-(4-chlorophenyl)-5-methyl-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.97 -27.72 1 4 0 55 303.774 2 ↓
Mid Mid (pH 6-8) 2.66 8.01 -18.95 1 4 0 55 303.774 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-3-phenyl-4-(1H-pyrazol-5-yl)isoxazole 5-methyl-3-phenyl-4-(1H-pyrazol-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.30 5.75 -7.95 1 4 0 55 225.251 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-Dimethyl-2-trifluoromethyl-pyrimidin-4-ol 5,6-Dimethyl-2-trifluoromethyl-p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.28 2.77 -7.11 1 3 0 46 192.14 1 ↓
Mid Mid (pH 6-8) 1.73 1.8 -36.83 0 3 -1 49 191.132 1 ↓
Lo Low (pH 4.5-6) 1.28 2.18 -16.72 1 3 0 46 192.14 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 5-[3-(dimethylamino)acryloyl]-2-methyl-1,3-thiazole-4-carboxylate ethyl 5-[3-(dimethylamino)acrylo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.00 6.71 -15.58 0 5 0 60 268.338 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-morpholino-1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}prop-2-en-1-one 3-morpholino-1-{2-[4-(trifluorom…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.50 8.18 -8.67 0 4 0 42 368.38 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-2-{[4-(trifluoromethyl)benzyl]thio}-5-[3-(trifluoromethyl)phenoxy]pyrimidin-4-ol 6-methyl-2-{[4-(trifluoromethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 6.42 11.82 -15.31 1 4 0 55 460.399 7 ↓
Mid Mid (pH 6-8) 6.88 10.94 -38.81 0 4 -1 58 459.391 7 ↓
Mid Mid (pH 6-8) 6.42 11.14 -18.57 1 4 0 55 460.399 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chlorophenyl nitromethyl sulfone 3-chlorophenyl nitromethyl sulfone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.96 1.86 -17.75 1 5 0 83 235.648 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(trifluoromethyl)phenyl]-5-{[4-(trifluoromethyl)pyridin-2-yl]thio}-4H-1,2,4-triazol-3-ol 4-[2-(trifluoromethyl)phenyl]-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.46 8 -54.98 0 5 -1 67 405.303 5 ↓
Mid Mid (pH 6-8) 4.00 8.76 -13.94 1 5 0 64 406.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-fluorophenyl)-3-(2-mercaptopyrimidin-4-yl)-1,4-dihydropyridazin-4-one 1-(4-fluorophenyl)-3-(2-mercapto…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.99 7.8 -37.07 1 5 0 64 300.318 2 ↓
Mid Mid (pH 6-8) 1.72 7.07 -65.22 0 5 -1 61 299.31 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-4-({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazole 2-methyl-4-({[5-(trifluoromethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.79 4.52 -11.4 1 4 0 54 280.3 4 ↓
Mid Mid (pH 6-8) 1.79 4.36 -38.68 0 4 -1 53 279.292 4 ↓
Lo Low (pH 4.5-6) 1.79 4.44 -7.93 1 4 0 54 280.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-ol 5-{[2-nitro-4-(trifluoromethyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.13 8.37 -60.29 0 7 -1 100 449.312 6 ↓
Mid Mid (pH 6-8) 4.67 9.16 -20.8 1 7 0 97 450.32 6 ↓

Analogs

15924136
15924136

Draw Identity 99% 90% 80% 70%

Popular Name: N'5-[(5-nitro-2-thienyl)methylidene]-4-methyl-1H-imidazole-5-carbohydrazide N'5-[(5-nitro-2-thienyl)methylid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.53 4.51 -19.82 2 8 0 116 279.281 4 ↓
Lo Low (pH 4.5-6) 1.53 5.03 -50.68 3 8 1 117 280.289 4 ↓

Analogs

6382071
6382071
7348475
7348475

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-3-(methylthio)-1,2,4-triazin-5-ol 6-methyl-3-(methylthio)-1,2,4-tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.28 0.46 -9.93 1 4 0 59 157.198 1 ↓
Mid Mid (pH 6-8) 0.74 -0.87 -40.34 0 4 -1 62 156.19 1 ↓

Analogs

13114040
13114040

Draw Identity 99% 90% 80% 70%

Popular Name: N'5-[(5-nitro-2-thienyl)methylidene]-3-(tert-butyl)-1H-pyrazole-5-carbohydrazide N'5-[(5-nitro-2-thienyl)methylid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.65 5.29 -21.92 2 8 0 116 321.362 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-chlorophenyl)-5-[(4-methylbenzyl)thio]-4H-1,2,4-triazol-3-ol 4-(3-chlorophenyl)-5-[(4-methylb…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.66 9.46 -49.28 0 4 -1 54 330.82 4 ↓
Lo Low (pH 4.5-6) 4.21 10.3 -10.57 1 4 0 51 331.828 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 3-anilino-2-nitro-3-oxopropanoate ethyl 3-anilino-2-nitro-3-oxopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.97 6.25 -38.99 1 7 -1 107 251.218 5 ↓
Mid Mid (pH 6-8) 1.16 4.98 -113.45 0 7 -2 114 250.21 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-chloro-6-fluorobenzyl)-2,2,6,6-tetramethylheptane-3,5-dione 4-(2-chloro-6-fluorobenzyl)-2,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9.95 -12.13 0 2 0 34 326.839 6 ↓

Analogs

6102969
6102969

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-(6-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)benzenesulfonamide 4-chloro-N-(6-{4-[3-(trifluorome…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.29 7.77 -27.01 1 7 0 82 497.93 6 ↓
Hi High (pH 8-9.5) 4.29 7.49 -41.93 0 7 -1 81 496.922 6 ↓
Mid Mid (pH 6-8) 4.29 7.7 -41.03 2 7 1 80 498.938 6 ↓

Analogs

6143295
6143295
6143296
6143296

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(4-benzylpiperazino)phenyl]-2-(phenylsulfonyl)acrylonitrile 3-[2-(4-benzylpiperazino)phenyl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 12.39 -55.45 1 5 1 66 444.58 6 ↓
Mid Mid (pH 6-8) 3.84 10.07 -11.26 0 5 0 64 443.572 6 ↓

Analogs

34629333
34629333

Draw Identity 99% 90% 80% 70%

Popular Name: N-(tert-butyl)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylene}hydrazine-1-carbothioamide N-(tert-butyl)-2-{[3-(4-methoxyp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.48 5.89 -12.46 3 6 0 74 331.445 7 ↓

Analogs

8566322
8566322

Draw Identity 99% 90% 80% 70%

Popular Name: N-(tert-butyl)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylene}hydrazine-1-carbothioamide N-(tert-butyl)-2-{[3-(4-methoxyp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.48 5.93 -12.02 3 6 0 74 331.445 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2-[(2-acetyl-3-oxo-1-butenyl)amino]acetate methyl 2-[(2-acetyl-3-oxo-1-bute…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.50 2.55 -15.13 0 5 0 73 199.206 6 ↓
Mid Mid (pH 6-8) 0.08 2.28 -39 0 5 -1 79 198.198 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{[4-(trifluoromethyl)phenyl]imino}pentan-2-one 4-{[4-(trifluoromethyl)phenyl]im…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.24 6.88 -5.67 1 2 0 29 243.228 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-di(3,4,5-trimethoxybenzylidene)tetrahydro-2H-pyran-4-one 3,5-di(3,4,5-trimethoxybenzylide…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.4 -16.97 0 8 0 82 456.491 8 ↓

Analogs

19924614
19924614

Draw Identity 99% 90% 80% 70%

Popular Name: 1-{[4-(4-methoxyphenyl)-3-nitro-2H-pyrrol-2-ylidene]methyl}piperidine 1-{[4-(4-methoxyphenyl)-3-nitro-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.57 7.08 -20.66 0 6 0 71 313.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 5-hydroxy-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylate methyl 5-hydroxy-1-[4-(trifluoro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.53 4 -7.81 1 5 0 64 286.209 4 ↓

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = maybhit
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'maybhit' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=maybhit&filter.purchasability=purchasable

Embed Link to Results