UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[8-(3-thienyl)-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]cy 3-(cyclopropylamino)-4-[4-[8-(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) 0.57 6.76 -39.13 2 7 1 85 500.526 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]cyclobu 3-(cyclopropylamino)-4-[4-[8-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) 0.98 7.93 -39.3 2 7 1 85 494.497 4 ↓
Mid Mid (pH 6-8) 0.98 8.7 -18.11 1 7 0 88 493.489 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]-1-piperidyl]cyclobut-3- 3-(cyclopropylamino)-4-[4-[[2-(t…

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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) -0.68 3.73 -39.71 3 7 1 94 432.426 4 ↓
Mid Mid (pH 6-8) -0.68 4.51 -21.4 2 7 0 96 431.418 4 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]cyclobut-3-e 3-(cyclopropylamino)-4-[4-[2-(tr…

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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) -0.69 4.85 -37.82 2 7 1 85 432.426 3 ↓
Mid Mid (pH 6-8) -0.69 5.63 -25.24 1 7 0 88 431.418 3 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[cyclopropylmethyl-[[1-[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-4-piperidy 3-(cyclopropylamino)-4-[cyclopro…

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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) 0.82 8.59 -38.29 2 7 1 85 500.545 7 ↓
Mid Mid (pH 6-8) 0.82 9.35 -20.87 1 7 0 88 499.537 7 ↓

Analogs

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Popular Name: 3-(cyclopropylamino)-4-[4-[2-[[2-(trifluoromethyl)-1,6-naphthyridin-5-yl]amino]ethyl]piperazin-1-yl] 3-(cyclopropylamino)-4-[4-[2-[[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) -1.18 1.98 -38.78 3 8 1 97 461.468 6 ↓
Mid Mid (pH 6-8) -1.18 2.75 -21.67 2 8 0 100 460.46 6 ↓
Lo Low (pH 4.5-6) -1.18 4.19 -119.35 4 8 2 98 462.476 6 ↓

Analogs

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Popular Name: 3-(1-cyclohexenyl)-1,6-naphthyridin-2-amine 3-(1-cyclohexenyl)-1,6-naphthyri…

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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) 2.78 5.84 -6.63 2 3 0 52 225.295 1 ↓
Lo Low (pH 4.5-6) 2.78 6.12 -33.69 3 3 1 53 226.303 1 ↓

Analogs

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Popular Name: N-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]oxamide N-[7-[(4-fluorophenyl)methylcarb…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 40 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 40 0.37 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 40 0.37 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) 0.11 0.57 -16.5 5 9 0 147 383.339 5 ↓

Analogs

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Popular Name: N,2-dimethyl-N-[(1R)-1-methyl-2-(4-methyl-2-pyridyl)ethyl]-1,6-naphthyridine-3-carboxamide N,2-dimethyl-N-[(1R)-1-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) 2.23 7.92 -14.78 0 5 0 59 334.423 4 ↓
Mid Mid (pH 6-8) 2.23 8.32 -45.81 1 5 1 60 335.431 4 ↓

Analogs

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Popular Name: N,2-dimethyl-N-[(1S)-1-methyl-2-(4-methyl-2-pyridyl)ethyl]-1,6-naphthyridine-3-carboxamide N,2-dimethyl-N-[(1S)-1-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) 2.23 8.73 -11.82 0 5 0 59 334.423 4 ↓
Mid Mid (pH 6-8) 2.23 8.5 -42.17 1 5 1 60 335.431 4 ↓

Analogs

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Popular Name: (9aS)-8-methyl-2-(1,6-naphthyridin-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine (9aS)-8-methyl-2-(1,6-naphthyrid…

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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) 1.15 5.93 -40.1 1 5 1 37 284.387 1 ↓
Hi High (pH 8-9.5) 1.15 3.5 -7.78 0 5 0 35 283.379 1 ↓
Lo Low (pH 4.5-6) 1.15 6.4 -83.51 2 5 2 38 285.395 1 ↓

Analogs

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Popular Name: 4-(1,6-naphthyridin-5-yl)phenol 4-(1,6-naphthyridin-5-yl)phenol

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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) 2.34 3.6 -9.05 1 3 0 46 222.247 1 ↓
Lo Low (pH 4.5-6) 2.34 4.01 -31.88 2 3 1 47 223.255 1 ↓

Analogs

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Popular Name: N-(2-butyl-4-methyl-pyrazol-3-yl)-2-methyl-1,6-naphthyridine-3-carboxamide N-(2-butyl-4-methyl-pyrazol-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) 2.80 7.4 -13.39 1 6 0 73 323.4 5 ↓

Analogs

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Popular Name: 4-[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]-N,N-dimethyl 4-[7-[5-[(4-fluorophenyl)methyl]…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 9 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50677 Z50677 Human Immunodeficiency Virus 9 0.31 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) 3.49 2.51 -20.81 1 9 0 122 505.531 6 ↓
Hi High (pH 8-9.5) 3.49 3.27 -60.42 0 9 -1 125 504.523 6 ↓

Parameters Provided:

ring.id = 19883
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 = 19883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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