UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5760477
5760477

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Popular Name: INN) INN)

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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) 2.82 -2.35 -41.03 3 3 1 46 262.373 6 ↓

Analogs

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Popular Name: 4-[2-[8-(2-furyl)-5,5-dimethyl-6H-naphthalen-2-yl]ethynyl]benzoic 4-[2-[8-(2-furyl)-5,5-dimethyl-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) 5.57 15.21 -51.8 0 3 -1 53 367.424 2 ↓

Analogs

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Popular Name: 3,4-dihydronaphthalen-2-ylmethanamine 3,4-dihydronaphthalen-2-ylmethan…

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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) 1.74 4.9 -46.27 3 1 1 28 160.24 1 ↓

Analogs

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Popular Name: 4-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dihydronaphthalen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine 4-(1,3-benzodioxol-5-ylmethyl)-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) 5.27 1.11 -46.85 1 4 1 32 412.509 3 ↓

Analogs

55131165
55131165

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Popular Name: 4-[[7-(3,4-dihydronaphthalen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,5-dimethyl-2-pheny 4-[[7-(3,4-dihydronaphthalen-2-y…

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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) 4.77 2.23 -43.78 1 5 1 41 478.616 4 ↓

Analogs

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Popular Name: 7-(3,4-dihydronaphthalen-2-yl)-4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin 7-(3,4-dihydronaphthalen-2-yl)-4…

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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) 5.31 -1.33 -52.36 1 5 1 49 462.573 5 ↓

Analogs

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Popular Name: N-[5-(diethylsulfamoyl)-2-propylamino-phenyl]-3,4-dihydronaphthalene-2-sulfonamide N-[5-(diethylsulfamoyl)-2-propyl…

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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) 4.31 7.01 -16.71 2 7 0 96 477.652 10 ↓

Analogs

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Popular Name: N-isobutyl-N-(1-methyl-4-piperidyl)-3,4-dihydronaphthalene-2-sulfonamide N-isobutyl-N-(1-methyl-4-piperid…

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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 10.06 -47.04 1 4 1 42 363.547 5 ↓
Hi High (pH 8-9.5) 3.67 7.83 -8.09 0 4 0 41 362.539 5 ↓

Analogs

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Popular Name: N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3,4-dihydronaphthalene-2-sulfonamide N-[2-(2-fluorophenoxy)ethyl]-N-m…

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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) 3.93 8.57 -12.27 0 4 0 47 361.438 6 ↓

Analogs

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Popular Name: N-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydronaphthalene-2-sulfonamide N-[4-(trifluoromethyl)cyclohexyl…

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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) 4.11 7.47 -11.39 1 3 0 46 359.413 4 ↓

Analogs

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Popular Name: 2-[[4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,3-benzothiazole 2-[[4-(3,4-dihydronaphthalen-2-y…

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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) 3.58 7.78 -12.96 0 5 0 54 425.579 4 ↓

Analogs

12556885
12556885

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Popular Name: N-(1H-indazol-7-yl)-3,4-dihydronaphthalene-2-sulfonamide N-(1H-indazol-7-yl)-3,4-dihydron…

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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) 3.22 5.62 -58.07 1 5 -1 77 324.385 3 ↓
Mid Mid (pH 6-8) 3.22 5.55 -17.1 2 5 0 75 325.393 3 ↓

Analogs

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Popular Name: N-(5-isopropyl-1-methyl-3-oxo-2-phenyl-pyrazol-4-yl)-3,4-dihydronaphthalene-2-sulfonamide N-(5-isopropyl-1-methyl-3-oxo-2-…

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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) 4.03 10.17 -21.85 1 6 0 73 423.538 5 ↓

Analogs

32803700
32803700

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Popular Name: N-[3-(6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]triazol-3-yl)phenyl]-3,4-dihydronaphthalene-2-sulfonamide N-[3-(6,7-dihydro-5H-pyrrolo[1,2…

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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) 3.61 9.49 -21.83 1 6 0 77 392.484 4 ↓
Mid Mid (pH 6-8) 3.61 9.56 -58.57 0 6 -1 79 391.476 4 ↓

Analogs

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Popular Name: 7,8-dihydronaphthalen-2-yl 7,8-dihydronaphthalen-2-yl

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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 2.25 -11.48 2 4 0 69 225.269 2 ↓

Analogs

39126364
39126364

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Popular Name: 1-(3,4-Dihydro-2-naphthyl)pyrrolidine 1-(3,4-Dihydro-2-naphthyl)pyrrol…

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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) 3.54 8.6 -4.41 0 1 0 3 199.297 1 ↓

Analogs

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Popular Name: 4-[[3,4-dihydronaphthalen-2-ylsulfonyl(methyl)amino]methyl]-N-methyl-benzamide 4-[[3,4-dihydronaphthalen-2-ylsu…

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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) 2.72 6.85 -15.4 1 5 0 66 370.474 5 ↓

Analogs

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Popular Name: cyclopropyl-[4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone cyclopropyl-[4-(3,4-dihydronapht…

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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) 2.21 7.26 -14.04 0 5 0 58 346.452 3 ↓

Analogs

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Popular Name: 4-[2-[bis(4-fluorophenyl)methoxy]ethyl]-1-(3,4-dihydronaphthalen-2-ylmethyl)piperidine 4-[2-[bis(4-fluorophenyl)methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 43 0.29 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 127 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.1 0.36 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 43 0.29 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 127 0.28 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.1 0.36 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 43 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 127 0.28 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) 7.68 18.73 -45.47 1 2 1 14 474.615 8 ↓

Analogs

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Popular Name: DNC006352 DNC006352

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1729 0.50 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.71 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 4073 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 7 0.71 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1729 0.50 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 7 0.71 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 4073 0.47 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) 3.09 8.78 -4.79 0 1 0 13 207.276 1 ↓
Lo Low (pH 4.5-6) 3.09 9.05 -34.32 1 1 1 14 208.284 1 ↓

Analogs

34557140
34557140

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Popular Name: DNC006350 DNC006350

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 578 0.49 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 814 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 578 0.49 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 2 0.68 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 814 0.47 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 578 0.49 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 2 0.68 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 814 0.47 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) 3.13 8.08 -6.02 0 2 0 22 237.302 2 ↓
Lo Low (pH 4.5-6) 3.13 8.35 -36.33 1 2 1 23 238.31 2 ↓

Analogs

34557140
34557140

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Popular Name: 3-(7-methoxy-3,4-dihydronaphthalen-2-yl)pyridine 3-(7-methoxy-3,4-dihydronaphthal…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 45 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 45 0.57 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 45 0.57 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) 3.13 8.09 -6.41 0 2 0 22 237.302 2 ↓
Lo Low (pH 4.5-6) 3.13 8.37 -36.09 1 2 1 23 238.31 2 ↓

Analogs

34557139
34557139

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Popular Name: DNC006349 DNC006349

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1268 0.49 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1085 0.49 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6045 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 7 0.67 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1268 0.49 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 7 0.67 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 1085 0.49 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 6045 0.43 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) 3.15 9.2 -4.81 0 1 0 13 221.303 1 ↓
Lo Low (pH 4.5-6) 3.15 9.48 -34.74 1 1 1 14 222.311 1 ↓

Analogs

34557139
34557139

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Popular Name: DNC006348 DNC006348

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2117 0.44 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.59 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1507 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 30 0.59 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 2117 0.44 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 30 0.59 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1507 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) 3.66 9.71 -4.53 0 1 0 13 235.33 2 ↓
Lo Low (pH 4.5-6) 3.66 9.99 -34.3 1 1 1 14 236.338 2 ↓

Analogs

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Popular Name: DNC006347 DNC006347

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 503 0.52 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1787 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 503 0.52 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 5 0.68 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 503 0.52 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 5 0.68 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1787 0.47 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) 3.32 9.19 -4.64 0 1 0 13 221.303 1 ↓
Lo Low (pH 4.5-6) 3.32 9.46 -34.34 1 1 1 14 222.311 1 ↓

Analogs

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Popular Name: DNC006347 DNC006347

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 503 0.52 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.68 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1787 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 503 0.52 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 5 0.68 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 503 0.52 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 5 0.68 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1787 0.47 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) 3.32 9.02 -4.64 0 1 0 13 221.303 1 ↓
Lo Low (pH 4.5-6) 3.32 9.29 -34.41 1 1 1 14 222.311 1 ↓

Analogs

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Popular Name: DNC006346 DNC006346

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1291 0.48 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.65 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3551 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.65 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1291 0.48 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.65 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 3551 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) 3.17 9.31 -4.59 0 1 0 13 221.303 1 ↓
Lo Low (pH 4.5-6) 3.17 9.58 -34.4 1 1 1 14 222.311 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006346 DNC006346

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1291 0.48 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.65 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3551 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.65 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1291 0.48 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.65 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 3551 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) 3.17 9.24 -4.63 0 1 0 13 221.303 1 ↓
Lo Low (pH 4.5-6) 3.17 9.51 -34.19 1 1 1 14 222.311 1 ↓

Analogs

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Popular Name: DNC006345 DNC006345

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1615 0.45 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 176 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 176 0.53 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1615 0.45 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 176 0.53 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) 3.52 9.9 -4.39 0 1 0 13 235.33 2 ↓
Lo Low (pH 4.5-6) 3.52 10.17 -34.45 1 1 1 14 236.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006345 DNC006345

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1615 0.45 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 176 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 176 0.53 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1615 0.45 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 176 0.53 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) 3.52 9.89 -4.4 0 1 0 13 235.33 2 ↓
Lo Low (pH 4.5-6) 3.52 10.17 -34.45 1 1 1 14 236.338 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006344 DNC006344

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2529 0.44 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2834 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 2529 0.44 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 2834 0.43 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) 3.07 8.07 -5.89 0 2 0 22 237.302 2 ↓
Lo Low (pH 4.5-6) 3.07 8.37 -36.42 1 2 1 23 238.31 2 ↓

Analogs

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Popular Name: DNC006343 DNC006343

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 639 0.58 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 334 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 639 0.58 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 334 0.60 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 639 0.58 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 334 0.60 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) 2.40 9.66 -6.02 0 2 0 18 196.253 1 ↓
Mid Mid (pH 6-8) 2.40 10.16 -32.53 1 2 1 19 197.261 1 ↓

Analogs

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Popular Name: 1-(3,4-Dihydro-6-methoxy-2-naphthalenyl)-1H-imidazole; 1H-Imidazole, 1-(3,4-dihydro-6-methoxy-2-naphthalenyl)-; BRN 4748478; LS-78463 1-(3,4-Dihydro-6-methoxy-2-napht…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 763 0.50 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 411 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 763 0.50 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 411 0.53 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 763 0.50 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 411 0.53 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) 2.44 8.96 -7.17 0 3 0 27 226.279 2 ↓
Mid Mid (pH 6-8) 2.44 9.46 -34.53 1 3 1 28 227.287 2 ↓

Analogs

14228439
14228439
8060095
8060095
8060096
8060096

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Popular Name: N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-pyrazol-4-yl]methyl]-N-methyl-3,4-dihydronaphthalene N-[[1-[(3R)-1,1-dioxothiolan-3-y…

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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) 1.87 6.28 -25.08 0 7 0 89 449.598 5 ↓

Analogs

14228436
14228436
8060095
8060095
8060096
8060096

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Popular Name: N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-pyrazol-4-yl]methyl]-N-methyl-3,4-dihydronaphthalene N-[[1-[(3S)-1,1-dioxothiolan-3-y…

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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) 1.87 6.34 -24.98 0 7 0 89 449.598 5 ↓

Analogs

14228446
14228446

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Popular Name: (2R)-2-(3,4-dihydronaphthalen-2-ylsulfonylamino)-N-propyl-propanamide (2R)-2-(3,4-dihydronaphthalen-2-…

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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) 2.20 3.82 -14.21 2 5 0 75 322.43 6 ↓

Analogs

14228443
14228443

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Popular Name: (2S)-2-(3,4-dihydronaphthalen-2-ylsulfonylamino)-N-propyl-propanamide (2S)-2-(3,4-dihydronaphthalen-2-…

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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) 2.20 3.87 -12.99 2 5 0 75 322.43 6 ↓

Analogs

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Popular Name: 5-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4-dihydro-2H-1,5-benzothiazepine 5-(3,4-dihydronaphthalen-2-ylsul…

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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) 4.34 9.73 -13.17 0 3 0 37 357.5 2 ↓

Analogs

14228455
14228455

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Popular Name: (4aS,8aS)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aS,8aS)-1-(3,4-dihydronaphthal…

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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) 4.30 8.93 -8.36 0 3 0 37 331.481 2 ↓

Analogs

14228452
14228452

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Popular Name: (4aR,8aS)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (4aR,8aS)-1-(3,4-dihydronaphthal…

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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) 4.30 9.17 -8.05 0 3 0 37 331.481 2 ↓

Analogs

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Popular Name: N-[2-(4-benzylpiperazin-1-yl)-2-oxo-ethyl]-N-methyl-3,4-dihydronaphthalene-2-sulfonamide N-[2-(4-benzylpiperazin-1-yl)-2-…

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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) 2.77 8.6 -17.81 0 6 0 61 439.581 6 ↓

Analogs

14229761
14229761

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Popular Name: N-[(4R)-thiochroman-4-yl]-3,4-dihydronaphthalene-2-sulfonamide N-[(4R)-thiochroman-4-yl]-3,4-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) 3.98 8.55 -10.21 1 3 0 46 357.5 3 ↓

Analogs

14229758
14229758

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Popular Name: N-[(4S)-thiochroman-4-yl]-3,4-dihydronaphthalene-2-sulfonamide N-[(4S)-thiochroman-4-yl]-3,4-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) 3.98 8.47 -9.51 1 3 0 46 357.5 3 ↓

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydronaphthalene-2-sulfonamide N-[(2-fluorophenyl)methyl]-N-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) 3.64 8.21 -9.15 0 3 0 37 331.412 4 ↓

Analogs

14229770
14229770

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dihydronaphthalene-2-sulfonamide N-[(3R)-1,1-dioxothiolan-3-yl]-3…

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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) 1.40 1.86 -18.81 1 5 0 80 327.427 3 ↓

Analogs

14229767
14229767

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dihydronaphthalene-2-sulfonamide N-[(3S)-1,1-dioxothiolan-3-yl]-3…

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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) 1.40 1.85 -17.9 1 5 0 80 327.427 3 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-3,4-dihydronaphthalene-2-sulfonamide N-(2-chlorophenyl)-3,4-dihydrona…

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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) 4.21 7.41 -8.48 1 3 0 46 319.813 3 ↓

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 8.45 -13.25 0 5 0 64 349.452 5 ↓

Analogs

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Popular Name: [4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-(2-furyl)methanone [4-(3,4-dihydronaphthalen-2-ylsu…

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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) 2.31 6.83 -14.14 0 6 0 71 372.446 3 ↓

Analogs

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Popular Name: [(7R)-5-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methyl]-2-benzoyloxy-7-phenyl-7,8-di [(7R)-5-[[[(2S)-2-[[(2S)-2-amino…

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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) 5.42 14.94 -56.82 5 9 1 138 618.71 12 ↓

Parameters Provided:

ring.id = 273
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 = 273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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