UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[4-(4-ethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-methyl-propanamide N-[4-(4-ethoxyphenyl)-1,2,5-oxad…

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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) 2.93 1.67 -16.1 1 6 0 77 275.308 5 ↓

Analogs

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Popular Name: N-[4-(4-ethoxyphenyl)-1,2,5-oxadiazol-3-yl]benzamide N-[4-(4-ethoxyphenyl)-1,2,5-oxad…

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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) 3.52 1.58 -16.48 1 6 0 77 309.325 5 ↓

Analogs

12408520
12408520

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Popular Name: N-[4-(4-ethoxyphenyl)-1,2,5-oxadiazol-3-yl]thiophene-2-carboxamide N-[4-(4-ethoxyphenyl)-1,2,5-oxad…

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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 0.61 -14.82 1 6 0 77 315.354 5 ↓

Analogs

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Popular Name: N-[4-(4-butoxyphenyl)-1,2,5-oxadiazol-3-yl]furan-2-carboxamide N-[4-(4-butoxyphenyl)-1,2,5-oxad…

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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) 3.84 7.44 -13.54 1 7 0 90 327.34 7 ↓

Analogs

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Popular Name: N-[4-(4-ethoxyphenyl)-1,2,5-oxadiazol-3-yl]furan-2-carboxamide N-[4-(4-ethoxyphenyl)-1,2,5-oxad…

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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 5.85 -13.8 1 7 0 90 299.286 5 ↓

Analogs

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Popular Name: [(4-amino-1,2,5-oxadiazol-3-yl)-dimethylamino-methylene]amino [(4-amino-1,2,5-oxadiazol-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) 1.26 5.96 -13.24 2 8 0 107 275.268 5 ↓

Analogs

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Popular Name: 4-methoxy-N-[(4-methoxy-1,2,5-oxadiazol-3-yl)azo]-N-methyl-1,2,5-oxadiazol-3-amine 4-methoxy-N-[(4-methoxy-1,2,5-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) 1.38 -2.25 -6.22 0 11 0 124 255.194 5 ↓

Analogs

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Popular Name: 1-[(2-chloro-5-nitro-8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-4-yl)amino]-2-methyl-propan-2 1-[(2-chloro-5-nitro-8-oxa-7,9-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) 2.40 -1.28 -12.2 2 8 0 117 286.675 4 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]-4-oxo-pyridazine-3-carboxamide 1-(3-chlorophenyl)-N-[4-(4-metho…

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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) 3.52 2.59 -26.25 1 9 0 112 423.816 5 ↓

Analogs

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Popular Name: 1-isopropyl-5-(8-oxa-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-ylaminomethylene)hexahydropyrimid 1-isopropyl-5-(8-oxa-7,9-diazabi…

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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) 0.89 2.83 -17.24 2 9 0 123 315.289 3 ↓

Analogs

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Popular Name: N-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-imidazo[4,5-c]pyridin-6-yl]oxyphenyl]-4-[2-(1-piperid N-[3-[2-(4-amino-1,2,5-oxadiazol…

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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) 4.79 11.15 -50.94 4 12 1 148 569.646 10 ↓
Hi High (pH 8-9.5) 4.79 8.92 -16.77 3 12 0 146 568.638 10 ↓

Analogs

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Popular Name: N4-ethyl-N4-(m-tolyl)-2,1,3-benzoxadiazole-4,7-diamine N4-ethyl-N4-(m-tolyl)-2,1,3-benz…

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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) 3.89 6.16 -9.88 2 5 0 68 268.32 3 ↓

Analogs

38202569
38202569
8406609
8406609

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Popular Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N-[(4-pentoxyphenyl)methyleneamino]triazole-4 1-(4-amino-1,2,5-oxadiazol-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) 4.59 10.11 -33.37 4 12 1 151 496.596 11 ↓
Hi High (pH 8-9.5) 4.59 8.13 -9.87 3 12 0 150 495.588 11 ↓

Analogs

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Popular Name: N4-(3-methoxypropyl)-N4-methyl-2,1,3-benzoxadiazole-4,7-diamine N4-(3-methoxypropyl)-N4-methyl-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) 1.64 2.24 -12.01 2 6 0 77 236.275 5 ↓

Analogs

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Popular Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3s)-3-piperidinylmethoxy]-1h-imidazo[4,5-c]pyridin-4-yl]-2-methyl-3-butyn-2-ol 4-[2-(4-amino-1,2,5-oxadiazol-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 400 0.29 Binding ≤ 10μM
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 13 0.36 Binding ≤ 10μM
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1580 0.26 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 890 0.27 Binding ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 190 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 890 0.27 Binding ≤ 1μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 2 0.39 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 13 0.36 Binding ≤ 1μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 9 0.36 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 1580 0.26 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 1580 0.26 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 8000 0.23 Binding ≤ 10μM
AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 2 0.39 Binding ≤ 10μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 13 0.36 Binding ≤ 10μM
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 9 0.36 Binding ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 190 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) 1.86 4.73 -55.01 5 10 1 142 426.501 5 ↓

Analogs

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Popular Name: N-[(3-methylisoxazol-5-yl)methyl]-7-nitro-2,1,3-benzoxadiazol-4-amine N-[(3-methylisoxazol-5-yl)methyl…

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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) 1.96 3.91 -23.87 1 9 0 123 275.224 4 ↓

Analogs

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Popular Name: 4-amino-N-(3-methoxypropyl)-N-methyl-1,2,5-oxadiazole-3-carboxamide 4-amino-N-(3-methoxypropyl)-N-me…

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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 0.99 -7.45 2 7 0 94 214.225 5 ↓

Analogs

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Popular Name: N-ethyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]acetamide N-ethyl-2-[(7-nitro-2,1,3-benzox…

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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) 1.60 1.63 -25.37 2 9 0 126 265.229 5 ↓

Analogs

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Popular Name: 2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-N-propyl-acetamide 2-[(7-nitro-2,1,3-benzoxadiazol-…

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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) 2.11 2.4 -25.5 2 9 0 126 279.256 6 ↓

Analogs

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Popular Name: 4-amino-N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(1S)-2-(4-fluoropheny…

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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) 1.73 3.64 -8.71 3 6 0 94 264.26 4 ↓

Analogs

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Popular Name: 4-amino-N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-1,2,5-oxadiazole-3-carboxamide 4-amino-N-[(1R)-2-(4-fluoropheny…

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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) 1.73 3.64 -8.72 3 6 0 94 264.26 4 ↓

Analogs

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Popular Name: trideuteriomethyl trideuteriomethyl

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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) 1.74 5.12 -13.32 0 6 0 82 246.222 4 ↓

Analogs

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Popular Name: 6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazin 6-[4-[(1-methylimidazol-2-yl)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) 0.78 8.63 -43.67 1 10 1 93 402.508 4 ↓
Hi High (pH 8-9.5) 0.78 8.19 -14.92 0 10 0 92 401.5 4 ↓

Analogs

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Popular Name: 1-(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]meth 1-(2-ethylsulfonyl-3-phenethyl-i…

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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) 2.33 5.57 -24.59 0 8 0 94 403.508 9 ↓

Analogs

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Popular Name: (2S)-N-[5-(2-furyl)-2H-1,2,4-triazol-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamid (2S)-N-[5-(2-furyl)-2H-1,2,4-tri…

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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) 1.63 6.17 -19.86 2 10 0 126 329.32 3 ↓
Hi High (pH 8-9.5) 1.25 4.66 -58.63 1 10 -1 132 328.312 4 ↓
Mid Mid (pH 6-8) 1.63 5.94 -63.1 1 10 -1 124 328.312 3 ↓

Analogs

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Popular Name: (2R)-N-[5-(2-furyl)-2H-1,2,4-triazol-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamid (2R)-N-[5-(2-furyl)-2H-1,2,4-tri…

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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) 1.63 6.16 -19.82 2 10 0 126 329.32 3 ↓
Hi High (pH 8-9.5) 1.25 4.66 -58.65 1 10 -1 132 328.312 4 ↓
Mid Mid (pH 6-8) 1.63 5.96 -63.46 1 10 -1 124 328.312 3 ↓

Analogs

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Popular Name: 6-methyl-5-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyri 6-methyl-5-[5-(4-methyl-1,2,5-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) 0.94 4.05 -54.38 2 8 1 107 299.314 2 ↓
Mid Mid (pH 6-8) 0.94 4.44 -109.58 3 8 2 109 300.322 2 ↓
Mid Mid (pH 6-8) 0.94 2.65 -8.19 1 8 0 103 298.306 2 ↓

Analogs

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Popular Name: N7-(2-aminoethyl)-2,1,3-benzoxadiazole-4,7-diamine N7-(2-aminoethyl)-2,1,3-benzoxad…

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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) -0.05 -2.33 -54.89 6 6 1 105 194.218 3 ↓

Analogs

25760502
25760502
25760850
25760850
25761216
25761216

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Popular Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-(1-methylpropylideneamino)-5-(morpholinomethyl)triazole-4-carboxa 1-(4-amino-1,2,5-oxadiazol-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) 0.23 0.37 -12.26 3 12 0 150 363.382 6 ↓

Analogs

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Popular Name: 7-(3-cyclopropylpyrazol-1-yl)-2,1,3-benzoxadiazol-4-amine 7-(3-cyclopropylpyrazol-1-yl)-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) 1.81 4.04 -17.93 2 6 0 83 241.254 2 ↓
Lo Low (pH 4.5-6) 1.81 4.21 -31.18 3 6 1 84 242.262 2 ↓

Analogs

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Popular Name: 4-(3-methylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine 4-(3-methylpyrazol-1-yl)-2,1,3-b…

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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) 1.44 2.54 -17.56 2 6 0 83 215.216 1 ↓
Lo Low (pH 4.5-6) 1.44 2.68 -33.04 3 6 1 84 216.224 1 ↓

Analogs

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Popular Name: 2-amino-4-(2,1,3-benzoxadiazol-4-yl)-6-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-carbonitrile 2-amino-4-(2,1,3-benzoxadiazol-4…

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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) 2.58 6.26 -19.78 2 8 0 119 345.366 2 ↓

Analogs

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Popular Name: 4-(3-isopropylpyrazol-1-yl)-2,1,3-benzoxadiazol-7-amine 4-(3-isopropylpyrazol-1-yl)-2,1,…

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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) 2.50 3.81 -17.42 2 6 0 83 243.27 2 ↓
Lo Low (pH 4.5-6) 2.50 3.94 -31.49 3 6 1 84 244.278 2 ↓

Analogs

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Popular Name: 4-(3-fluorophenyl)-1,2,5-oxadiazol-3-amine 4-(3-fluorophenyl)-1,2,5-oxadiaz…

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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) 1.82 3.35 -7.99 2 4 0 65 179.154 1 ↓

Analogs

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Popular Name: 4-(3,5-difluorophenyl)-1,2,5-oxadiazol-3-amine 4-(3,5-difluorophenyl)-1,2,5-oxa…

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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) 1.93 3.42 -7.58 2 4 0 65 197.144 1 ↓

Analogs

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Popular Name: 4-methylsulfonyl-1,2,5-oxadiazol-3-amine 4-methylsulfonyl-1,2,5-oxadiazol…

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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) -0.40 -2.84 -14.48 2 6 0 99 163.158 1 ↓

Analogs

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Popular Name: 4-(2,6-dichlorophenyl)-1,2,5-oxadiazol-3-amine 4-(2,6-dichlorophenyl)-1,2,5-oxa…

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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) 2.94 3.99 -10.09 2 4 0 65 230.054 1 ↓

Analogs

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Popular Name: 4-(4-tert-butyl-2,6-dimethyl-phenyl)-1,2,5-oxadiazol-3-amine 4-(4-tert-butyl-2,6-dimethyl-phe…

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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 6.59 -8.15 2 4 0 65 245.326 2 ↓

Analogs

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Popular Name: 4-[2-(2,1,3-benzoxadiazol-7-yl)imidazol-1-yl]benzenesulfonamide 4-[2-(2,1,3-benzoxadiazol-7-yl)i…

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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) 1.99 2.94 -24.45 2 8 0 117 341.352 3 ↓
Lo Low (pH 4.5-6) 1.99 3.42 -47.51 3 8 1 118 342.36 3 ↓

Analogs

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Popular Name: N4-allyl-2,1,3-benzoxadiazole-4,7-diamine N4-allyl-2,1,3-benzoxadiazole-4,…

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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) 1.79 0.86 -6.83 3 5 0 77 190.206 3 ↓

Analogs

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Popular Name: 2-[2-[(4-amino-2,1,3-benzoxadiazol-7-yl)amino]ethoxy]ethanol 2-[2-[(4-amino-2,1,3-benzoxadiaz…

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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) 0.40 -2.76 -10.75 4 7 0 106 238.247 6 ↓

Analogs

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Popular Name: (4Z)-4-[(m-tolylamino)-nitroso-methylene]-1,2,5-oxadiazol-3-amine (4Z)-4-[(m-tolylamino)-nitroso-m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 120 0.57 Binding ≤ 1μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 120 0.57 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) 1.05 1.92 -7.49 4 7 0 110 233.231 3 ↓
Hi High (pH 8-9.5) 1.05 2.11 -32.63 3 7 -1 112 232.223 3 ↓
Hi High (pH 8-9.5) 1.93 3.72 -37.78 3 7 -1 107 232.223 3 ↓

Analogs

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Popular Name: 4-[(4-amino-1,2,5-oxadiazol-3-yl)azo]-2-[(E)-p-tolyliminomethyl]phenol 4-[(4-amino-1,2,5-oxadiazol-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) 4.22 4.48 -12.62 3 8 0 122 322.328 4 ↓

Analogs

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Popular Name: 4-[(4-amino-1,2,5-oxadiazol-3-yl)azo]-2-[(Z)-p-tolyliminomethyl]phenol 4-[(4-amino-1,2,5-oxadiazol-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) 4.22 3.29 -15.2 3 8 0 122 322.328 4 ↓
Ref Reference (pH 7) 4.22 2.22 -12.62 3 8 0 122 322.328 4 ↓
Ref Reference (pH 7) 4.22 3.32 -11.23 3 8 0 122 322.328 4 ↓

Analogs

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Popular Name: 4-(4-propylphenoxy)-2,1,3-benzoxadiazol-7-amine 4-(4-propylphenoxy)-2,1,3-benzox…

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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) 4.34 5.74 -8.77 2 5 0 74 269.304 4 ↓

Analogs

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Popular Name: N-benzyl-N,N'-dimethyl-N'-[(1S)-1-pyrimidin-4-ylethyl]-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-benzyl-N,N'-dimethyl-N'-[(1S)-…

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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) 2.61 -1.61 -7.35 0 9 0 97 376.424 6 ↓

Analogs

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Popular Name: N-benzyl-N,N'-dimethyl-N'-[(1R)-1-pyrimidin-4-ylethyl]-[1,2,5]oxadiazolo[3,4-e]pyrazine-5,6-diamine N-benzyl-N,N'-dimethyl-N'-[(1R)-…

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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) 2.61 -0.56 -6.73 0 9 0 97 376.424 6 ↓

Analogs

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Popular Name: 1-[4-[5-(2-thienylmethylamino)-[1,2,5]oxadiazolo[3,4-e]pyrazin-6-yl]-1,4-diazepan-1-yl]ethanone 1-[4-[5-(2-thienylmethylamino)-[…

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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) 1.52 8.1 -17.46 1 9 0 100 373.442 4 ↓

Analogs

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Popular Name: N-[(1R)-2-(3,5-dimethylpyrazol-1-yl)-1-methyl-ethyl]-5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazi N-[(1R)-2-(3,5-dimethylpyrazol-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) 1.93 -2.03 -15.14 1 9 0 98 374.474 5 ↓

Analogs

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Popular Name: N-[(1S)-2-(3,5-dimethylpyrazol-1-yl)-1-methyl-ethyl]-5-thiomorpholino-[1,2,5]oxadiazolo[3,4-e]pyrazi N-[(1S)-2-(3,5-dimethylpyrazol-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) 1.93 -2.29 -10.52 1 9 0 98 374.474 5 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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Structural Results Found: (before additional filtering)

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