UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2015677
2015677

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Popular Name: SKF-14336-D SKF-14336-D

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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) 4.86 1.27 -37.95 2 2 1 16 301.841 4 ↓

Analogs

6355781
6355781
6355789
6355789
33810516
33810516
35450246
35450246
35450250
35450250

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Popular Name: isopentylsulfanyl-(2-methoxyphenyl)-BLAHdione isopentylsulfanyl-(2-methoxyphen…

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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) 4.79 10.6 -27.29 2 6 0 84 425.554 6 ↓

Analogs

6355781
6355781
6355789
6355789
33810516
33810516
35450246
35450246
35450250
35450250

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Popular Name: isopentylsulfanyl-(2-methoxyphenyl)-BLAHdione isopentylsulfanyl-(2-methoxyphen…

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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) 4.79 10.59 -27.24 2 6 0 84 425.554 6 ↓

Analogs

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Popular Name: dimethyl-(3-pyridyl)-thioxo-BLAHdione dimethyl-(3-pyridyl)-thioxo-BLAH…

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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) 1.06 7 -22.72 3 6 0 91 354.435 1 ↓

Analogs

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Popular Name: (3-methoxyphenyl)-dimethyl-phenyl-BLAHdione (3-methoxyphenyl)-dimethyl-pheny…

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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) 4.23 10.04 -71.98 1 6 -1 79 414.485 3 ↓
Mid Mid (pH 6-8) 4.23 9.45 -21.57 2 6 0 76 415.493 3 ↓

Analogs

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Popular Name: dimethyl-(3-pyridyl)-thioxo-BLAHdione dimethyl-(3-pyridyl)-thioxo-BLAH…

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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) 1.06 7 -22.6 3 6 0 91 354.435 1 ↓

Analogs

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Popular Name: (3-methoxyphenyl)-dimethyl-phenyl-BLAHdione (3-methoxyphenyl)-dimethyl-pheny…

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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) 4.23 10.05 -72.04 1 6 -1 79 414.485 3 ↓
Mid Mid (pH 6-8) 4.23 9.47 -21.63 2 6 0 76 415.493 3 ↓

Analogs

8440115
8440115
8440123
8440123
8440128
8440128
8440132
8440132
4386922
4386922

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Popular Name: 4-(3-methoxyphenyl)-2-methyl-5-oxo-N-(2-pyridyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide 4-(3-methoxyphenyl)-2-methyl-5-o…

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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) 3.55 9.21 -20.43 2 6 0 80 389.455 4 ↓
Lo Low (pH 4.5-6) 3.69 -2.08 -14.74 1 6 0 80 389.455 4 ↓

Analogs

8440115
8440115
8440123
8440123
8440128
8440128
8440132
8440132
4386922
4386922

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Popular Name: 4-(3-methoxyphenyl)-2-methyl-5-oxo-N-(2-pyridyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide 4-(3-methoxyphenyl)-2-methyl-5-o…

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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) 3.55 9.23 -20.7 2 6 0 80 389.455 4 ↓
Lo Low (pH 4.5-6) 3.69 -1.96 -14.91 1 6 0 80 389.455 4 ↓

Analogs

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Popular Name: 1-(1,2,4-triazol-4-yl)-4H-pyridine 1-(1,2,4-triazol-4-yl)-4H-pyridine

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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) -0.05 7.06 -8.75 0 4 0 34 148.169 1 ↓

Analogs

4003268
4003268

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Popular Name: 4-(2,5-dimethyl-3-thienyl)-2,7,7-trimethyl-5-oxo-N-(2-pyridyl)-1,4,6,8-tetrahydroquinoline-3-carboxa 4-(2,5-dimethyl-3-thienyl)-2,7,7…

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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) 3.73 11.43 -30.01 2 5 0 71 421.566 3 ↓
Mid Mid (pH 6-8) 3.68 -1.91 -16.43 1 5 0 71 421.566 3 ↓
Lo Low (pH 4.5-6) 3.68 -1.82 -29.79 2 5 1 72 422.574 3 ↓

Analogs

4003268
4003268

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Popular Name: 4-(2,5-dimethyl-3-thienyl)-2,7,7-trimethyl-5-oxo-N-(2-pyridyl)-1,4,6,8-tetrahydroquinoline-3-carboxa 4-(2,5-dimethyl-3-thienyl)-2,7,7…

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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) 3.73 11.4 -29.28 2 5 0 71 421.566 3 ↓
Lo Low (pH 4.5-6) 3.68 -1.96 -35.45 2 5 1 72 422.574 3 ↓
Lo Low (pH 4.5-6) 3.68 -1.81 -29.26 2 5 1 72 422.574 3 ↓

Analogs

4003268
4003268

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Popular Name: 4-(2,5-dimethyl-3-thienyl)-2-methyl-N-(4-methyl-2-pyridyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-c 4-(2,5-dimethyl-3-thienyl)-2-met…

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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) 3.47 10.66 -25.36 2 5 0 71 407.539 3 ↓
Mid Mid (pH 6-8) 3.61 -3.24 -13.06 1 5 0 71 407.539 3 ↓
Lo Low (pH 4.5-6) 3.43 -2.06 -39.91 2 5 1 72 408.547 3 ↓

Analogs

4003268
4003268

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Popular Name: 4-(2,5-dimethyl-3-thienyl)-2-methyl-N-(4-methyl-2-pyridyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-c 4-(2,5-dimethyl-3-thienyl)-2-met…

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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) 3.47 11.26 -30.1 2 5 0 71 407.539 3 ↓
Mid Mid (pH 6-8) 3.61 -3.04 -16.78 1 5 0 71 407.539 3 ↓
Lo Low (pH 4.5-6) 3.43 -2.29 -34.32 2 5 1 72 408.547 3 ↓

Analogs

8559530
8559530
8559532
8559532

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Popular Name: 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3-ca 2-amino-4-(4-ethylphenyl)-7,7-di…

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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) 2.68 14.57 -17.17 3 7 0 112 388.475 3 ↓

Analogs

8559530
8559530
8559532
8559532

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Popular Name: 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3-ca 2-amino-4-(4-ethylphenyl)-7,7-di…

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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) 2.68 14.56 -17.04 3 7 0 112 388.475 3 ↓

Analogs

9993486
9993486
9993488
9993488

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Popular Name: 2-amino-4-(2,4-dichlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4,6,7,8-tetrahydroquinoline-3-carboni 2-amino-4-(2,4-dichlorophenyl)-5…

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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) 1.92 12.88 -15.24 3 7 0 112 401.257 2 ↓
Lo Low (pH 4.5-6) 1.92 12.64 -48.81 4 7 1 113 402.265 2 ↓

Analogs

6794191
6794191
2381738
2381738

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Popular Name: 2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4,6,7,8-tetrahydroquinoline-3-carbon 2-amino-4-(2,3-dimethoxyphenyl)-…

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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) 0.46 8.69 -12.39 3 9 0 130 392.419 4 ↓
Lo Low (pH 4.5-6) 0.46 8.07 -43.09 4 9 1 132 393.427 4 ↓

Analogs

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Popular Name: 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3- 2-amino-4-(3-methoxyphenyl)-7,7-…

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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) 1.79 12.42 -20.19 3 8 0 121 390.447 3 ↓

Analogs

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Popular Name: 2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinoline-3- 2-amino-4-(3-methoxyphenyl)-7,7-…

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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) 1.79 12.43 -20.08 3 8 0 121 390.447 3 ↓

Analogs

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Popular Name: 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinolin 2-amino-4-(3,4-dimethoxyphenyl)-…

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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) 1.41 12.33 -20.67 3 9 0 130 420.473 4 ↓

Analogs

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Popular Name: 2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-3-yl)-6,8-dihydro-4H-quinolin 2-amino-4-(3,4-dimethoxyphenyl)-…

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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) 1.41 12.33 -20.46 3 9 0 130 420.473 4 ↓

Analogs

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Popular Name: diethyl diethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.26 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_RABIT P15381 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rabit 210 0.26 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 170 0.26 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) 5.74 15.35 -22.06 1 10 0 137 494.5 12 ↓

Analogs

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Popular Name: diethyl diethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.26 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_RABIT P15381 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rabit 210 0.26 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 170 0.26 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) 5.74 15.35 -22.27 1 10 0 137 494.5 12 ↓

Analogs

8486621
8486621
8236337
8236337
8236370
8236370

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Popular Name: methyl 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) 1.97 8.64 -26.59 4 7 0 110 382.445 3 ↓
Mid Mid (pH 6-8) 2.70 8.32 -53.74 3 7 -1 107 381.437 3 ↓

Analogs

8486617
8486617
8236337
8236337
8236370
8236370

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Popular Name: methyl 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) 1.97 8.61 -26.44 4 7 0 110 382.445 3 ↓
Mid Mid (pH 6-8) 2.70 8.29 -53.79 3 7 -1 107 381.437 3 ↓

Analogs

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Popular Name: diethyl diethyl

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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) 5.41 13.2 -22.65 1 10 0 119 579.646 12 ↓

Analogs

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Popular Name: diethyl diethyl

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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) 5.41 13.94 -25.86 1 10 0 119 579.646 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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) 5.41 13.93 -25.95 1 10 0 119 579.646 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: diethyl diethyl

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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) 5.41 13 -22.24 1 10 0 119 579.646 12 ↓

Analogs

34888310
34888310
34888311
34888311

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Popular Name: [(2S)-tetrahydrofuran-2-yl]methyl [(2S)-tetrahydrofuran-2-yl]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) 4.48 11.96 -22.08 1 7 0 83 509.624 8 ↓

Analogs

34888310
34888310
34888311
34888311
1152148
1152148

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Popular Name: [(2S)-tetrahydrofuran-2-yl]methyl [(2S)-tetrahydrofuran-2-yl]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) 4.48 11.9 -21.92 1 7 0 83 509.624 8 ↓

Analogs

34888310
34888310
34888311
34888311
1152148
1152148

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Popular Name: [(2R)-tetrahydrofuran-2-yl]methyl [(2R)-tetrahydrofuran-2-yl]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) 4.48 12.49 -28.52 1 7 0 83 509.624 8 ↓

Analogs

2775757
2775757

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Popular Name: sec-butyl sec-butyl

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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) 6.30 14.03 -18.27 1 6 0 74 493.987 6 ↓

Analogs

2775757
2775757

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Popular Name: sec-butyl sec-butyl

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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) 6.30 14.02 -18.2 1 6 0 74 493.987 6 ↓

Analogs

2775757
2775757

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Popular Name: sec-butyl sec-butyl

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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) 6.30 14.03 -18.12 1 6 0 74 493.987 6 ↓

Analogs

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Popular Name: [4-chloro-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenyl] [4-chloro-2-(1,8-dioxo-2,3,4,5,6…

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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) 4.86 11.95 -21.2 1 6 0 90 498 4 ↓

Analogs

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Popular Name: (4S)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3- (4S)-2-[(4-chlorophenyl)methylsu…

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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) 5.48 13.2 -26.51 1 4 0 62 436.964 5 ↓

Analogs

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Popular Name: (4R)-2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3- (4R)-2-[(4-chlorophenyl)methylsu…

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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) 5.48 13.19 -26.53 1 4 0 62 436.964 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 6.10 14.26 -21.46 1 4 0 55 453.941 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 6.10 14.82 -29.66 1 4 0 55 453.941 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 6.10 14.27 -21.56 1 4 0 55 453.941 5 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 6.10 14.26 -21.58 1 4 0 55 453.941 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.14 10.97 -44.39 1 6 -1 102 462.345 8 ↓

Analogs

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Popular Name: allyl allyl

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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) 4.17 12.12 -36.46 2 8 0 118 517.607 11 ↓

Analogs

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Popular Name: allyl allyl

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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) 4.17 12.66 -43.25 2 8 0 118 517.607 11 ↓

Analogs

39326982
39326982
39326983
39326983

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Popular Name: allyl allyl

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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) 5.64 13.66 -31.43 2 7 0 100 503.624 11 ↓

Analogs

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Popular Name: allyl allyl

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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) 5.64 13.13 -25.96 2 7 0 100 503.624 11 ↓

Analogs

33727384
33727384
33727385
33727385
39326902
39326902
39326903
39326903
39327100
39327100

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Popular Name: allyl allyl

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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) 2.03 4.55 -24.08 4 8 0 135 415.471 9 ↓
Hi High (pH 8-9.5) 2.03 5.6 -77.19 3 8 -1 138 414.463 9 ↓

Analogs

33727384
33727384
33727385
33727385
39326892
39326892
39326893
39326893
39327100
39327100

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Popular Name: allyl allyl

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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) 2.03 4.55 -23.64 4 8 0 135 415.471 9 ↓
Hi High (pH 8-9.5) 2.03 5.08 -72.6 3 8 -1 138 414.463 9 ↓

Parameters Provided:

ring.id = 140
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 = 140 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=140&filter.purchasability=annotated

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