UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S,5S,6R)-6-(3,4-dichlorophenyl)-5-fluoro-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (1S,5S,6R)-6-(3,4-dichlorophenyl…

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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) 3.02 7.06 -49.5 2 2 1 26 305.2 3 ↓
Hi High (pH 8-9.5) 3.02 5.72 -3.57 1 2 0 21 304.192 3 ↓

Analogs

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Popular Name: (1S,5R,6R)-6-(3,4-dichlorophenyl)-5-fluoro-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (1S,5R,6R)-6-(3,4-dichlorophenyl…

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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) 3.02 7.03 -45.45 2 2 1 26 305.2 3 ↓
Hi High (pH 8-9.5) 3.02 5.67 -4.3 1 2 0 21 304.192 3 ↓

Analogs

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Popular Name: (1S,6R)-6-(3-chloro-4-fluoro-phenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (1S,6R)-6-(3-chloro-4-fluoro-phe…

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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) 2.49 6.58 -46.21 2 2 1 26 270.755 3 ↓

Analogs

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Popular Name: (1S,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (1S,6R)-6-[4-chloro-3-(trifluoro…

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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 200 0.45 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.37 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 199.526231 0.45 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 15.8489319 0.52 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 3162.27766 0.37 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 199.526231 0.45 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 15.8489319 0.52 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) 3.22 7.43 -47.49 2 2 1 26 320.762 4 ↓

Analogs

3953166
3953166
3953165
3953165
3953163
3953163

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Popular Name: (1S,3R,6R)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-methyl-4-azabicyclo[4.1.0]heptane (1S,3R,6R)-1-(3,4-dichlorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.55 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 39.8107171 0.55 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 50.1187234 0.54 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 7.94328235 0.60 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 39.8107171 0.55 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 50.1187234 0.54 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 7.94328235 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) 3.68 7.75 -42.57 2 2 1 26 301.237 3 ↓

Analogs

3953166
3953166
3953165
3953165
3953163
3953163

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Popular Name: (1S,3S,6R)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-methyl-4-azabicyclo[4.1.0]heptane (1S,3S,6R)-1-(3,4-dichlorophenyl…

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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) 3.68 7.67 -42.66 2 2 1 26 301.237 3 ↓

Analogs

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Popular Name: (1R,6S)-1-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxymethyl)-4-azabicyclo[4.1.0]heptane (1R,6S)-1-(3,4-dichlorophenyl)-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.45 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 39.8107171 0.47 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 79.4328235 0.45 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 6.30957344 0.52 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 39.8107171 0.47 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 79.4328235 0.45 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 6.30957344 0.52 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) 3.93 8.44 -45.96 2 2 1 26 355.207 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) 3.26 8.66 -53.26 2 3 1 43 315.22 4 ↓
Hi High (pH 8-9.5) 3.26 7.33 -5.61 1 3 0 38 314.212 4 ↓

Analogs

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Popular Name: (1R,6S)-1-(3,4-dichlorophenyl)-4-azabicyclo[4.1.0]heptane-6-carboxamide (1R,6S)-1-(3,4-dichlorophenyl)-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) 1.75 4.02 -57.71 4 3 1 60 286.182 2 ↓

Analogs

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Popular Name: 1-[(1S,6R)-6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]ethanone 1-[(1S,6R)-6-(3,4-dichlorophenyl…

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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) 2.56 7.63 -55.79 2 2 1 34 285.194 2 ↓

Analogs

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Popular Name: 3-azabicyclo[4.1.0]heptan-1-ol 3-azabicyclo[4.1.0]heptan-1-ol

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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) -0.08 -0.28 -42.18 3 2 1 37 114.168 0 ↓

Analogs

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Popular Name: 3-azabicyclo[4.1.0]heptan-1-ol 3-azabicyclo[4.1.0]heptan-1-ol

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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) -0.08 -0.28 -42.17 3 2 1 37 114.168 0 ↓

Analogs

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Popular Name: 3-benzyl-3-azabicyclo[4.1.0]heptan-1-ol 3-benzyl-3-azabicyclo[4.1.0]hept…

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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) 1.91 5.54 -38.83 2 2 1 25 204.293 2 ↓
Hi High (pH 8-9.5) 1.91 3.39 -3.76 1 2 0 23 203.285 2 ↓

Analogs

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Popular Name: 3-azabicyclo[4.1.0]heptan-6-ol 3-azabicyclo[4.1.0]heptan-6-ol

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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) -0.08 -0.4 -40.41 3 2 1 37 114.168 0 ↓

Analogs

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Popular Name: 3-azabicyclo[4.1.0]heptan-6-ol 3-azabicyclo[4.1.0]heptan-6-ol

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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) -0.08 -0.4 -40.42 3 2 1 37 114.168 0 ↓

Analogs

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Popular Name: 3-benzyl-3-azabicyclo[4.1.0]heptan-6-ol 3-benzyl-3-azabicyclo[4.1.0]hept…

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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) 1.91 5.41 -37.54 2 2 1 25 204.293 2 ↓

Analogs

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Popular Name: (1R,6S,7S)-6-(3,4-dichlorophenyl)-7-(methoxymethyl)-3-azabicyclo[4.1.0]heptane (1R,6S,7S)-6-(3,4-dichlorophenyl…

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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) 3.66 6.74 -48.12 2 2 1 26 287.21 3 ↓

Analogs

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Popular Name: (1R,6S)-6-(3,4-dichlorophenyl)-1-[(1R)-1-methoxybut-3-enyl]-3-azabicyclo[4.1.0]heptane (1R,6S)-6-(3,4-dichlorophenyl)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.58 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
CP2CJ-2-E Cytochrome P450 2C19 (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 3000 0.37 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.25892541 0.59 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1 0.60 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.125892541 0.66 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1.25892541 0.59 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1 0.60 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.125892541 0.66 Binding ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 3000 0.37 ADME/T ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 3000 0.37 ADME/T ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 3000 0.37 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 3000 0.37 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3000 0.37 ADME/T ≤ 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) 3.90 8.54 -45.29 2 2 1 26 327.275 5 ↓

Analogs

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Popular Name: tert-butyl tert-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) 5.95 11.32 -4.27 0 3 0 30 368.304 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 5.95 11.92 -6.65 0 3 0 30 368.304 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 4.76 12.28 -11.3 0 4 0 53 381.303 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 4.76 11.09 -14.31 0 4 0 53 381.303 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 5.12 10.89 -12.46 0 4 0 47 370.276 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 5.12 9.84 -11.07 0 4 0 47 370.276 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 4.67 8.6 -7.35 1 4 0 50 372.292 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 4.67 7.46 -7.43 1 4 0 50 372.292 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 5.29 10.99 -6.99 0 4 0 39 386.319 5 ↓

Analogs

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Popular Name: tert-butyl tert-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) 5.29 9.86 -6.44 0 4 0 39 386.319 5 ↓

Analogs

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Popular Name: tert-butyl tert-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) 4.67 7.46 -7.42 1 4 0 50 372.292 4 ↓

Analogs

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Popular Name: tert-butyl tert-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) 4.67 8.64 -7.39 1 4 0 50 372.292 4 ↓

Analogs

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Popular Name: 4-methyl-5-[4-methyl-5-[3-[(1R,6S)-1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[4.1.0]heptan-4-yl]prop 4-methyl-5-[4-methyl-5-[3-[(1R,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 794 0.26 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 316 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.28 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 39.8107171 0.31 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 794.328235 0.26 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.28 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 39.8107171 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 794.328235 0.26 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) 4.73 12.79 -55.26 1 6 1 61 478.564 8 ↓

Analogs

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Popular Name: 4-methyl-5-[4-methyl-5-[3-[(1S,6S)-6-[3-(trifluoromethyl)phenyl]-4-azabicyclo[4.1.0]heptan-4-yl]prop 4-methyl-5-[4-methyl-5-[3-[(1S,6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.33 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1995 0.24 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 316 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.28 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 12.5892541 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 316.227766 0.28 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 12.5892541 0.34 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1995.26231 0.24 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) 4.71 12.89 -52.78 1 6 1 61 478.564 8 ↓
Hi High (pH 8-9.5) 4.71 10.74 -12.88 0 6 0 60 477.556 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[4-methyl-5-[3-[(1R,6S)-1-phenyl-4-azabicyclo[4.1.0]heptan-4-yl]propylsulfanyl]-1,2,4-tri 4-methyl-5-[4-methyl-5-[3-[(1R,6…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 158 0.33 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5012 0.26 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3162 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 158.489319 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 3162.27766 0.27 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 158.489319 0.33 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 5011.87234 0.26 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) 3.84 11.79 -50.84 1 6 1 61 410.567 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[4-methyl-5-[3-[(1R,6S)-1-[3-(trifluoromethyl)phenyl]-4-azabicyclo[4.1.0]heptan-4-yl]prop 4-methyl-5-[4-methyl-5-[3-[(1R,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 200 0.28 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 2512 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6.30957344 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 199.526231 0.28 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2511.88643 0.24 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6.30957344 0.35 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 199.526231 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) 4.71 12.81 -54.05 1 6 1 61 478.564 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-5-[4-methyl-5-[3-[(1S,6S)-6-[4-(trifluoromethyl)phenyl]-4-azabicyclo[4.1.0]heptan-4-yl]prop 4-methyl-5-[4-methyl-5-[3-[(1S,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1995 0.24 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 501 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 501.187234 0.27 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 7.94328235 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 501.187234 0.27 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 7.94328235 0.34 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1995.26231 0.24 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) 4.73 12.88 -55.62 1 6 1 61 478.564 8 ↓
Hi High (pH 8-9.5) 4.73 10.72 -12.38 0 6 0 60 477.556 8 ↓

Parameters Provided:

ring.id = 38739
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 = 38739 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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