UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(E)-(3-phenoxybenzylidene)amino]-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide N-[(E)-(3-phenoxybenzylidene)ami…

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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) 5.22 10.83 -15.93 2 6 0 79 408.461 5 ↓
Mid Mid (pH 6-8) 5.22 -0.68 -13.75 2 6 0 79 408.461 5 ↓

Analogs

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Popular Name: N-[(2-hydroxy-1-naphthyl)methyleneamino]BLAHcarboxamide N-[(2-hydroxy-1-naphthyl)methyle…

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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 7.54 -14.66 3 6 0 90 382.423 3 ↓

Analogs

6693997
6693997
31841342
31841342

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Popular Name: N-[(E)-(2,4,5-trimethoxybenzylidene)amino]-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide N-[(E)-(2,4,5-trimethoxybenzylid…

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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) 3.12 -1.97 -17.39 2 8 0 97 406.442 6 ↓
Mid Mid (pH 6-8) 3.12 -0.88 -14.1 2 8 0 97 406.442 6 ↓

Analogs

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Popular Name: N-[(E)-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)methyleneamino]-4,5-dihydro-1H-benzo[g]indazole-3-carboxa N-[(E)-(3,5-dimethyl-1-phenyl-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) 3.59 10.22 -17.33 2 7 0 88 410.481 4 ↓

Analogs

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Popular Name: N-[(E)-(2-ethoxybenzylidene)amino]-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide N-[(E)-(2-ethoxybenzylidene)amin…

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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) 3.88 -2.3 -15.27 2 6 0 79 360.417 5 ↓

Analogs

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Popular Name: N-[(E)-(5-bromo-2-fluoro-benzylidene)amino]-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide N-[(E)-(5-bromo-2-fluoro-benzyli…

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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) 4.39 -2.65 -14.58 2 5 0 70 413.25 3 ↓

Analogs

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Popular Name: 5,5-dimethyl-3-piperazin-1-yl-2,4-dihydrobenzo[g]indazole 5,5-dimethyl-3-piperazin-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) 2.59 7.35 -42.37 3 4 1 49 283.399 1 ↓
Hi High (pH 8-9.5) 2.59 6.05 -6.23 2 4 0 44 282.391 1 ↓
Lo Low (pH 4.5-6) 2.59 7.49 -91.51 4 4 2 50 284.407 1 ↓

Analogs

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Popular Name: 7-methoxy-3-piperazin-1-yl-4,5-dihydro-2H-benzo[g]indazole 7-methoxy-3-piperazin-1-yl-4,5-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) 1.65 5.75 -43.73 3 5 1 58 285.371 2 ↓
Hi High (pH 8-9.5) 1.65 4.45 -7.26 2 5 0 53 284.363 2 ↓
Lo Low (pH 4.5-6) 1.65 5.89 -93.51 4 5 2 59 286.379 2 ↓

Analogs

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Popular Name: 8-[[5-chloro-2-(2-methoxyethylamino)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g 8-[[5-chloro-2-(2-methoxyethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.33 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 134 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 0.6 0.34 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 0.6 0.34 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 134 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) 3.24 6.92 -15.38 4 9 0 124 534.979 8 ↓

Analogs

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Popular Name: 8-[[5-chloro-2-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl 8-[[5-chloro-2-[4-(1H-pyrazol-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 16 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 1.9 0.27 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 1.9 0.27 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 16 0.24 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) 3.10 8.67 -17.97 4 11 0 138 626.096 7 ↓
Mid Mid (pH 6-8) 3.10 10.87 -62.36 5 11 1 139 627.104 7 ↓

Analogs

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Popular Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(p-tolyl)-4,5-dihydrobenzo[g]ind 8-[[5-chloro-2-(4-methylpiperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.27 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 38 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 14 0.27 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 14 0.27 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 38 0.26 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) 3.68 11.45 -60.69 4 9 1 111 557.078 5 ↓
Mid Mid (pH 6-8) 3.68 9.09 -15.53 3 9 0 109 556.07 5 ↓

Analogs

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Popular Name: 8-[[5-chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(3-hydroxyphenyl)-4,5-dihydroben 8-[[5-chloro-2-(4-methylpiperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 89 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 1.2 0.31 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 1.2 0.31 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 89 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) 2.94 7.92 -59.78 5 10 1 131 559.05 5 ↓
Mid Mid (pH 6-8) 2.94 5.56 -16.47 4 10 0 130 558.042 5 ↓

Parameters Provided:

ring.id = 221733
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 = 221733 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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