UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: DNC005660 DNC005660

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 4900 0.68 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 4900 0.68 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) 1.98 4.13 -32.56 3 2 1 38 147.201 0 ↓

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 ↓

Analogs

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Popular Name: N-[(4R)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]butane-1,4-diamine N-[(4R)-3,3-dimethyl-4-(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) 3.46 7.57 -91.8 6 4 2 66 352.526 6 ↓

Analogs

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Popular Name: N-[(4S)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]butane-1,4-diamine N-[(4S)-3,3-dimethyl-4-(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) 3.46 7.59 -91.83 6 4 2 66 352.526 6 ↓

Analogs

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Popular Name: N-[3-[[(4R)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]butane-1,4-diamine N-[3-[[(4R)-3,3-dimethyl-4-(4-me…

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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) 3.16 8.45 -173.07 8 5 3 82 410.63 10 ↓

Analogs

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Popular Name: N-[3-[[(4S)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]butane-1,4-diamine N-[3-[[(4S)-3,3-dimethyl-4-(4-me…

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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) 3.16 8.43 -173.27 8 5 3 82 410.63 10 ↓

Analogs

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Popular Name: N'-(3-aminopropyl)-N-[3-[[(4R)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]bu N'-(3-aminopropyl)-N-[3-[[(4R)-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3100 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) 2.87 9.14 -261.97 10 6 4 99 468.734 14 ↓
Hi High (pH 8-9.5) 2.87 7.7 -98.84 8 6 2 93 466.718 15 ↓
Hi High (pH 8-9.5) 2.87 8.66 -108.94 8 6 2 96 466.718 15 ↓

Analogs

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Popular Name: N'-(3-aminopropyl)-N-[3-[[(4S)-3,3-dimethyl-4-(4-methylaminophenyl)-4H-quinolin-2-yl]amino]propyl]bu N'-(3-aminopropyl)-N-[3-[[(4S)-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3100 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3100 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) 2.87 9.14 -261.94 10 6 4 99 468.734 14 ↓
Hi High (pH 8-9.5) 2.87 8.68 -108.91 8 6 2 96 466.718 15 ↓
Hi High (pH 8-9.5) 2.87 7.72 -98.78 8 6 2 93 466.718 15 ↓

Analogs

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Popular Name: N-(3,4-dihydroquinolin-2-yl)butane-1,4-diamine N-(3,4-dihydroquinolin-2-yl)buta…

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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) 1.58 5.02 -91.35 5 3 2 54 219.332 4 ↓

Analogs

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Popular Name: N-[3-(3,4-dihydroquinolin-2-ylamino)propyl]butane-1,4-diamine N-[3-(3,4-dihydroquinolin-2-ylam…

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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) 1.28 5.86 -170.8 7 4 3 70 277.436 8 ↓

Analogs

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Popular Name: N'-(3-aminopropyl)-N-[3-(3,4-dihydroquinolin-2-ylamino)propyl]butane-1,4-diamine N'-(3-aminopropyl)-N-[3-(3,4-dih…

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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 6.71 -258.26 9 5 4 87 335.54 12 ↓
Hi High (pH 8-9.5) 0.99 5.29 -159.59 8 5 3 82 334.532 12 ↓
Hi High (pH 8-9.5) 0.99 6.33 -172.15 8 5 3 85 334.532 12 ↓

Parameters Provided:

ring.id = 114643
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 = 114643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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