UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]-N-(4-piperidyl)piperidine-4-carboxamide 1-[3-[2-(cyclohexylamino)-4-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.33 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.33 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) 3.59 11.14 -54.5 4 8 1 100 514.698 6 ↓
Mid Mid (pH 6-8) 3.59 11.62 -86.89 5 8 2 101 515.706 6 ↓

Analogs

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Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-c 1-[3-[2-(cyclohexylamino)-4-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.32 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.32 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) 4.20 13.26 -50.19 3 8 1 87 528.725 8 ↓
Mid Mid (pH 6-8) 4.20 13.74 -83.79 4 8 2 89 529.733 8 ↓

Analogs

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Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]-N-methyl-piperidine-4-carboxamide 1-[3-[2-(cyclohexylamino)-4-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.36 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.36 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) 3.77 9.99 -16.33 2 7 0 83 444.583 5 ↓
Mid Mid (pH 6-8) 3.77 10.47 -40.91 3 7 1 84 445.591 5 ↓

Analogs

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Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4-carboxamide 1-[3-[2-(cyclohexylamino)-4-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 204 0.29 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 204 0.29 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) 3.39 8.48 -16.06 3 7 0 97 430.556 5 ↓
Mid Mid (pH 6-8) 3.39 8.96 -40.88 4 7 1 98 431.564 5 ↓

Analogs

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Popular Name: 1-piperazin-1-yl-3-(4-pyridyl)-2,6-naphthyridine 1-piperazin-1-yl-3-(4-pyridyl)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-5-E Protein Kinase C Alpha (cluster #5 Of 6), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 31 0.48 Binding ≤ 10μM
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 59 0.46 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 1000 0.38 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 31 0.48 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2096 0.36 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 1000 0.38 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 31 0.48 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) 1.08 6.43 -48.36 2 5 1 59 292.366 2 ↓
Hi High (pH 8-9.5) 1.08 5.13 -8.73 1 5 0 54 291.358 2 ↓
Lo Low (pH 4.5-6) 1.08 6.89 -91.5 3 5 2 60 293.374 2 ↓

Analogs

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Popular Name: N-cyclohexyl-4-[1-[4-(cyclopropylmethyl)piperazin-1-yl]-2,6-naphthyridin-3-yl]pyridin-2-amine N-cyclohexyl-4-[1-[4-(cyclopropy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 221 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.37 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 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) 4.65 13.9 -45.77 2 6 1 58 443.619 6 ↓
Hi High (pH 8-9.5) 4.65 11.68 -8.26 1 6 0 57 442.611 6 ↓
Mid Mid (pH 6-8) 4.65 14.38 -86.05 3 6 2 60 444.627 6 ↓

Analogs

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Popular Name: [1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]-4-piperidyl]-(4-hydroxy-1-piperidyl)met [1-[3-[2-(cyclohexylamino)-4-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 294 0.24 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 294 0.24 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) 3.04 10.53 -18.19 2 8 0 94 514.674 5 ↓
Mid Mid (pH 6-8) 3.04 11.01 -41.67 3 8 1 96 515.682 5 ↓

Analogs

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Popular Name: 4-[1-[4-(aminomethyl)-1-piperidyl]-2,6-naphthyridin-3-yl]-N-cyclohexyl-pyridin-2-amine 4-[1-[4-(aminomethyl)-1-piperidy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.41 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.41 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) 3.46 9.83 -54.48 4 6 1 82 417.581 5 ↓
Mid Mid (pH 6-8) 3.46 10.31 -90.3 5 6 2 83 418.589 5 ↓

Analogs

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Popular Name: 2-[[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]amino]ethanol 2-[[3-[2-(cyclohexylamino)-4-pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 382 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 382 0.33 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 382 0.33 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) 3.01 5.67 -10.95 3 6 0 83 363.465 6 ↓
Mid Mid (pH 6-8) 3.01 6.15 -36.32 4 6 1 84 364.473 6 ↓

Analogs

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Popular Name: N-ethyl-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4-carboxamid N-ethyl-1-[3-[2-(tetrahydropyran…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.35 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.35 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) 2.61 8.43 -16.62 2 8 0 92 460.582 6 ↓
Mid Mid (pH 6-8) 2.61 8.9 -42.81 3 8 1 94 461.59 6 ↓

Analogs

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Popular Name: 4-(1-piperazin-1-yl-2,6-naphthyridin-3-yl)-N-tetrahydropyran-4-yl-pyridin-2-amine 4-(1-piperazin-1-yl-2,6-naphthyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 0.4 0.45 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 0.4 0.45 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) 1.65 7.04 -51.88 3 7 1 80 391.499 4 ↓
Hi High (pH 8-9.5) 1.65 5.75 -9.33 2 7 0 75 390.491 4 ↓
Mid Mid (pH 6-8) 1.65 7.53 -91.86 4 7 2 81 392.507 4 ↓

Analogs

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Popular Name: N-(2-hydroxyethyl)-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4 N-(2-hydroxyethyl)-1-[3-[2-(tetr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.35 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.35 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) 1.60 5.12 -18.25 3 9 0 113 476.581 7 ↓
Mid Mid (pH 6-8) 1.60 5.6 -44.04 4 9 1 114 477.589 7 ↓

Analogs

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Popular Name: N-(2-pyrrolidin-1-ylethyl)-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]pipe N-(2-pyrrolidin-1-ylethyl)-1-[3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.32 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.32 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) 2.67 10.85 -50.14 3 9 1 97 530.697 8 ↓
Mid Mid (pH 6-8) 2.67 11.34 -85.64 4 9 2 98 531.705 8 ↓

Analogs

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Popular Name: 3-[[3-(4-pyridyl)-2,6-naphthyridin-1-yl]amino]propan-1-ol 3-[[3-(4-pyridyl)-2,6-naphthyrid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-5-E Protein Kinase C Alpha (cluster #5 Of 6), Eukaryotic Eukaryotes 1000 0.40 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 963 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 1000 0.40 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 963 0.40 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 1000 0.40 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 963 0.40 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) 1.18 3.39 -10.48 2 5 0 71 280.331 5 ↓
Lo Low (pH 4.5-6) 1.18 3.85 -41.4 3 5 1 72 281.339 5 ↓

Analogs

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Popular Name: 3-(2-chloro-4-pyridyl)-1-piperazin-1-yl-2,6-naphthyridine 3-(2-chloro-4-pyridyl)-1-piperaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-5-E Protein Kinase C Alpha (cluster #5 Of 6), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1000 0.37 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 1000 0.37 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 1000 0.37 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1000 0.37 Binding ≤ 10μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 1000 0.37 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 1000 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) 2.10 6.86 -49.8 2 5 1 59 326.811 2 ↓
Hi High (pH 8-9.5) 2.10 5.56 -7.63 1 5 0 54 325.803 2 ↓

Analogs

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Popular Name: N-isopropyl-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4-carbox N-isopropyl-1-[3-[2-(tetrahydrop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 391 0.26 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.34 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 16 0.31 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 3 0.34 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 16 0.31 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) 2.91 9.23 -16.48 2 8 0 92 474.609 6 ↓
Mid Mid (pH 6-8) 2.91 9.7 -42.68 3 8 1 94 475.617 6 ↓

Analogs

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Popular Name: N-isobutyl-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4-carboxa N-isobutyl-1-[3-[2-(tetrahydropy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 228 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.34 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.34 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) 3.36 9.95 -16.17 2 8 0 92 488.636 7 ↓
Mid Mid (pH 6-8) 3.36 10.42 -42.51 3 8 1 94 489.644 7 ↓

Analogs

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Popular Name: N-cyclohexyl-4-[1-(4-methylpiperazin-1-yl)-2,6-naphthyridin-3-yl]pyridin-2-amine N-cyclohexyl-4-[1-(4-methylpiper…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 206 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.41 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.41 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) 3.78 11.68 -45.77 2 6 1 58 403.554 4 ↓
Hi High (pH 8-9.5) 3.78 9.33 -8.71 1 6 0 57 402.546 4 ↓
Mid Mid (pH 6-8) 3.78 12.16 -84.66 3 6 2 60 404.562 4 ↓

Analogs

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Popular Name: 1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidin-4-ol 1-[3-[2-(cyclohexylamino)-4-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 474 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 15 0.37 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 15 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) 2.91 8.49 -11.07 2 6 0 74 403.53 4 ↓
Mid Mid (pH 6-8) 2.91 8.98 -36.67 3 6 1 75 404.538 4 ↓

Analogs

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Popular Name: 4-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperazin-2-one 4-[3-[2-(cyclohexylamino)-4-pyri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4931 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 4931 0.25 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) 3.36 7.92 -14 2 7 0 83 402.502 4 ↓
Mid Mid (pH 6-8) 3.36 8.41 -41.28 3 7 1 84 403.51 4 ↓

Analogs

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Popular Name: 4-[1-(4-isobutylpiperazin-1-yl)-2,6-naphthyridin-3-yl]-N-tetrahydropyran-4-yl-pyridin-2-amine 4-[1-(4-isobutylpiperazin-1-yl)-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 78 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.38 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.38 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) 3.37 11.37 -46.2 2 7 1 68 447.607 6 ↓
Hi High (pH 8-9.5) 3.37 9.45 -8.78 1 7 0 66 446.599 6 ↓
Mid Mid (pH 6-8) 3.37 11.84 -87.94 3 7 2 69 448.615 6 ↓

Parameters Provided:

ring.id = 189071
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 = 189071 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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