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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[(4R)-3,3-dimethyl-4-(methyl-phenyl-amino)-4H-quinolin-2-yl]amino]propan-1-ol 3-[[(4R)-3,3-dimethyl-4-(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) 4.01 7.85 -31.07 3 4 1 49 338.475 5 ↓

Analogs

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Popular Name: (4R)-N-(4-aminobutyl)-N',3,3-trimethyl-N'-phenyl-4H-quinoline-2,4-diamine (4R)-N-(4-aminobutyl)-N',3,3-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) 3.72 9.08 -94.24 5 4 2 57 352.526 6 ↓

Analogs

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Popular Name: (4S)-N-(4-aminobutyl)-N',3,3-trimethyl-N'-phenyl-4H-quinoline-2,4-diamine (4S)-N-(4-aminobutyl)-N',3,3-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) 3.72 9.09 -94.21 5 4 2 57 352.526 6 ↓

Analogs

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Popular Name: (4R)-N-[3-(4-aminobutylamino)propyl]-N',3,3-trimethyl-N'-phenyl-4H-quinoline-2,4-diamine (4R)-N-[3-(4-aminobutylamino)pro…

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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) 3.43 9.92 -176.03 7 5 3 73 410.63 10 ↓

Analogs

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Popular Name: (4S)-N-[3-(4-aminobutylamino)propyl]-N',3,3-trimethyl-N'-phenyl-4H-quinoline-2,4-diamine (4S)-N-[3-(4-aminobutylamino)pro…

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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) 3.43 9.93 -176.03 7 5 3 73 410.63 10 ↓

Analogs

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Popular Name: (4R)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N',3,3-trimethyl-N'-phenyl-4H-quinoline-2,4-diam (4R)-N-[3-[4-(3-aminopropylamino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.21 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.21 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 2300 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 8000 0.21 Binding ≤ 10μM
PDE1B_BOVIN Q01061 Phosphodiesterase 1B, Bovin 8000 0.21 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2300 0.23 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) 3.13 11.06 -264.72 9 6 4 90 468.734 14 ↓
Hi High (pH 8-9.5) 3.13 9.71 -162.3 8 6 3 86 467.726 14 ↓
Mid Mid (pH 6-8) 3.13 10.67 -176.34 8 6 3 88 467.726 14 ↓

Analogs

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Popular Name: (4S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N',3,3-trimethyl-N'-phenyl-4H-quinoline-2,4-diam (4S)-N-[3-[4-(3-aminopropylamino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.21 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.21 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 2300 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 8000 0.21 Binding ≤ 10μM
PDE1B_BOVIN Q01061 Phosphodiesterase 1B, Bovin 8000 0.21 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2300 0.23 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) 3.13 11.09 -264.01 9 6 4 90 468.734 14 ↓
Hi High (pH 8-9.5) 3.13 9.75 -161.7 8 6 3 86 467.726 14 ↓
Mid Mid (pH 6-8) 3.13 10.71 -175.71 8 6 3 88 467.726 14 ↓

Parameters Provided:

ring.id = 224040
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 = 224040 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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