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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

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: (4R)-2-amino-4-(4-chlorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine- (4R)-2-amino-4-(4-chlorophenyl)-…

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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) 3.67 5.56 -48.19 5 6 1 101 427.887 3 ↓
Mid Mid (pH 6-8) 3.67 5.63 -13.85 4 6 0 99 426.879 3 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(4-chlorophenyl)-1-(4-fluorophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine- (4S)-2-amino-4-(4-chlorophenyl)-…

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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) 3.67 6.5 -44.04 5 6 1 101 427.887 3 ↓
Mid Mid (pH 6-8) 3.67 6.34 -10.69 4 6 0 99 426.879 3 ↓

Analogs

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Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine-3 (4R)-2-amino-1-(4-fluorophenyl)-…

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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) 2.95 6.49 -51.7 5 9 1 147 438.439 4 ↓
Mid Mid (pH 6-8) 2.95 6.51 -13.91 4 9 0 145 437.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-4-(4-nitrophenyl)-5-oxo-6,7,8,9-tetrahydro-4H-pyrido[3,2-c]azepine-3 (4S)-2-amino-1-(4-fluorophenyl)-…

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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) 2.95 6.69 -54.1 5 9 1 147 438.439 4 ↓
Mid Mid (pH 6-8) 2.95 6.53 -14.89 4 9 0 145 437.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-5-oxo-4-phenyl-4,6,7,9-tetrahydropyrido[3,2-c]azepine-3 (4S)-2-amino-1-(4-fluorophenyl)-…

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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 6.73 -39.26 5 6 1 101 421.496 3 ↓
Mid Mid (pH 6-8) 3.88 6.71 -9.67 4 6 0 99 420.488 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-5-oxo-4-phenyl-4,6,7,9-tetrahydropyrido[3,2-c]azepine-3 (4R)-2-amino-1-(4-fluorophenyl)-…

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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 5.89 -45.06 5 6 1 101 421.496 3 ↓
Mid Mid (pH 6-8) 3.88 5.96 -13.24 4 6 0 99 420.488 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,9-tetrahydropyrido[3,2-c] (4S)-2-amino-1-(4-fluorophenyl)-…

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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) 3.84 7.44 -51.05 5 9 1 147 466.493 4 ↓
Mid Mid (pH 6-8) 3.84 7.43 -13.23 4 9 0 145 465.485 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-1-(4-fluorophenyl)-8,8-dimethyl-4-(4-nitrophenyl)-5-oxo-4,6,7,9-tetrahydropyrido[3,2-c] (4R)-2-amino-1-(4-fluorophenyl)-…

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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) 3.84 6.6 -53.19 5 9 1 147 466.493 4 ↓
Mid Mid (pH 6-8) 3.84 6.67 -14.19 4 9 0 145 465.485 4 ↓

Analogs

31853840
31853840
31853842
31853842

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6aS,8S,13aS)-6a,8,13-trimethyl-8,13a-dihydro-7H-[1]benzazepino[3,2-c]quinolin-6-yl]butane-1,4-di N-[(6aS,8S,13aS)-6a,8,13-trimeth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 1600 0.29 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 1600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 1600 0.29 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1600 0.29 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) 3.77 9.27 -94.12 5 4 2 57 378.564 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,8R,12bS)-N-(4-aminobutyl)-N',6a,8-trimethyl-8,12b-dihydro-7H-benzo[k]phenanthridine-6,9-diamine (6aS,8R,12bS)-N-(4-aminobutyl)-N…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 2250 0.28 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 3500 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 3500 0.27 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 2250 0.28 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) 3.46 9.38 -97.18 6 4 2 66 378.564 5 ↓

Analogs

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Popular Name: (6aS,8R,12bS)-N-[3-(4-aminobutylamino)propyl]-N',6a,8-trimethyl-8,12b-dihydro-7H-benzo[k]phenanthrid (6aS,8R,12bS)-N-[3-(4-aminobutyl…

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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 10.22 -180.32 8 5 3 82 436.668 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6aS,8R,12bS)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-N',6a,8-trimethyl-8,12b-dihydro-7H-benz (6aS,8R,12bS)-N-[3-[4-(3-aminopr…

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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 10000 0.19 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.19 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 2400 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 10000 0.19 Binding ≤ 10μM
PDE1B_BOVIN Q01061 Phosphodiesterase 1B, Bovin 10000 0.19 Binding ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2400 0.22 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 11.21 -267.51 10 6 4 99 494.772 13 ↓
Hi High (pH 8-9.5) 2.87 9.64 -101.11 8 6 2 93 492.756 14 ↓
Hi High (pH 8-9.5) 2.87 10.61 -111.38 8 6 2 96 492.756 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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 ↓

Analogs

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Popular Name: (7S)-5-amino-2-butyl-spiro[4H-oxazolo[5,4-b]pyridine-7,3'-quinuclidine]-6-carbonitrile (7S)-5-amino-2-butyl-spiro[4H-ox…

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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) 2.70 4.38 -40.41 4 6 0 92 315.421 3 ↓
Mid Mid (pH 6-8) 2.70 1.97 -13.68 3 6 0 91 314.413 3 ↓

Analogs

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Popular Name: (7R)-5-amino-2-butyl-spiro[4H-oxazolo[5,4-b]pyridine-7,3'-quinuclidine]-6-carbonitrile (7R)-5-amino-2-butyl-spiro[4H-ox…

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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) 2.70 4.04 -36.35 4 6 0 92 315.421 3 ↓
Mid Mid (pH 6-8) 2.70 1.63 -13.7 3 6 0 91 314.413 3 ↓

Analogs

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Popular Name: N-[(4S)-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]b N-[(4S)-3-cyano-4-(2,4-dichlorop…

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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) 5.23 10.33 -19.59 2 8 0 134 593.492 4 ↓

Analogs

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Popular Name: N-[(4R)-3-cyano-4-(2,4-dichlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)-4,6,7,8-tetrahydroquinolin-2-yl]b N-[(4R)-3-cyano-4-(2,4-dichlorop…

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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) 5.23 9.88 -22.71 2 8 0 134 593.492 4 ↓

Analogs

6537251
6537251

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Popular Name: 4-imino-2-mercapto-5-(4-methyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undec-1-ene-1-carbonitrile 4-imino-2-mercapto-5-(4-methyl-1…

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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) 2.38 5.87 -42.52 3 4 0 74 318.471 1 ↓

Parameters Provided:

ring.id = 114644
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 = 114644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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