UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N4-methyl-N4-(o-tolylmethyl)-2,1,3-benzoxadiazole-4,7-diamine N4-methyl-N4-(o-tolylmethyl)-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) 3.19 6.16 -8.33 2 5 0 68 268.32 3 ↓

Analogs

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Popular Name: N4-[(2-fluorophenyl)methyl]-N4-methyl-2,1,3-benzoxadiazole-4,7-diamine N4-[(2-fluorophenyl)methyl]-N4-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) 2.90 5.19 -11.98 2 5 0 68 272.283 3 ↓

Analogs

53148686
53148686

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Popular Name: N4-[(4-fluorophenyl)methyl]-N4-methyl-2,1,3-benzoxadiazole-4,7-diamine N4-[(4-fluorophenyl)methyl]-N4-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) 2.95 5.5 -11.75 2 5 0 68 272.283 3 ↓

Analogs

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Popular Name: (1R)-N'-methyl-N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-1-phenyl-propane-1,3-diamine (1R)-N'-methyl-N-(7-nitro-2,1,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 850 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 850 0.35 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) 3.26 6.9 -65.44 3 8 1 113 328.352 7 ↓

Analogs

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Popular Name: (1S)-N'-methyl-N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-1-phenyl-propane-1,3-diamine (1S)-N'-methyl-N-(7-nitro-2,1,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 850 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 850 0.35 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) 3.26 7.63 -64.31 3 8 1 113 328.352 7 ↓

Analogs

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Popular Name: (2S)-2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-2-phenyl-ethanol (2S)-2-[(7-amino-2,1,3-benzoxadi…

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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) 2.09 0.85 -10.71 4 6 0 97 270.292 4 ↓

Analogs

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Popular Name: (2R)-2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-2-phenyl-ethanol (2R)-2-[(7-amino-2,1,3-benzoxadi…

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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) 2.09 0.86 -10.73 4 6 0 97 270.292 4 ↓

Analogs

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Popular Name: N4-[(1S)-1-(3-chlorophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1S)-1-(3-chlorophenyl)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) 3.76 4.54 -7.9 3 5 0 77 288.738 3 ↓

Analogs

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Popular Name: N4-[(1R)-1-(3-chlorophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1R)-1-(3-chlorophenyl)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) 3.76 4.53 -7.91 3 5 0 77 288.738 3 ↓

Analogs

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Popular Name: N4-[(1S)-1-(4-chlorophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1S)-1-(4-chlorophenyl)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) 3.78 4.55 -8.85 3 5 0 77 288.738 3 ↓

Analogs

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Popular Name: N4-[(1R)-1-(4-chlorophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1R)-1-(4-chlorophenyl)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) 3.78 4.54 -8.84 3 5 0 77 288.738 3 ↓

Analogs

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Popular Name: N4-[(1S)-1-(4-bromophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1S)-1-(4-bromophenyl)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) 3.91 4.66 -8.83 3 5 0 77 333.189 3 ↓

Analogs

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Popular Name: N4-[(1R)-1-(4-bromophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1R)-1-(4-bromophenyl)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) 3.91 4.65 -8.86 3 5 0 77 333.189 3 ↓

Analogs

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Popular Name: N4-[(1R)-1-(o-tolyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1R)-1-(o-tolyl)ethyl]-2,1,3…

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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) 3.50 4.53 -8.36 3 5 0 77 268.32 3 ↓

Analogs

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Popular Name: N4-[(1S)-1-(o-tolyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1S)-1-(o-tolyl)ethyl]-2,1,3…

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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) 3.50 4.6 -8.42 3 5 0 77 268.32 3 ↓

Analogs

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Popular Name: N4-[(1S)-1-(2-fluorophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1S)-1-(2-fluorophenyl)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) 3.22 4.09 -7.17 3 5 0 77 272.283 3 ↓

Analogs

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Popular Name: N4-[(1R)-1-(2-fluorophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1R)-1-(2-fluorophenyl)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) 3.22 4.11 -7.15 3 5 0 77 272.283 3 ↓

Analogs

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Popular Name: N4-[(1S)-1-(3-fluorophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1S)-1-(3-fluorophenyl)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) 3.24 4.1 -8.44 3 5 0 77 272.283 3 ↓

Analogs

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Popular Name: N4-[(1R)-1-(3-fluorophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1R)-1-(3-fluorophenyl)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) 3.24 4.09 -8.4 3 5 0 77 272.283 3 ↓

Analogs

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Popular Name: N4-[(1R)-1-(p-tolyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1R)-1-(p-tolyl)ethyl]-2,1,3…

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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) 3.55 4.7 -8.15 3 5 0 77 268.32 3 ↓

Analogs

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Popular Name: N4-[(1S)-1-(p-tolyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1S)-1-(p-tolyl)ethyl]-2,1,3…

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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) 3.55 4.71 -8.15 3 5 0 77 268.32 3 ↓

Analogs

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Popular Name: N4-[(1S)-1-(3-bromophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1S)-1-(3-bromophenyl)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) 3.89 4.65 -7.88 3 5 0 77 333.189 3 ↓

Analogs

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Popular Name: N4-[(1R)-1-(3-bromophenyl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(1R)-1-(3-bromophenyl)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) 3.89 4.64 -7.89 3 5 0 77 333.189 3 ↓

Analogs

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Popular Name: N4-[(3,4-difluorophenyl)methyl]-2,1,3-benzoxadiazole-4,7-diamine N4-[(3,4-difluorophenyl)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) 2.80 3.43 -11.68 3 5 0 77 276.246 3 ↓

Parameters Provided:

ring.id = 64128
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 = 64128 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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