UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

967790
967790

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Popular Name: SU-13437 SU-13437

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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) 4.39 11.98 -48.49 0 3 -1 49 309.385 4 ↓

Analogs

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Popular Name: (1R)-1-(2-fluorophenyl)tetralin-1-ol (1R)-1-(2-fluorophenyl)tetralin-…

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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) 3.20 7.21 -5.21 1 1 0 20 242.293 1 ↓

Analogs

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Popular Name: (1S)-1-(2-fluorophenyl)tetralin-1-ol (1S)-1-(2-fluorophenyl)tetralin-…

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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) 3.20 7.21 -5.19 1 1 0 20 242.293 1 ↓

Analogs

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Popular Name: (1R)-1-(2-fluorophenyl)tetralin-1-amine (1R)-1-(2-fluorophenyl)tetralin-…

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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) 3.87 7.61 -43.7 3 1 1 28 242.317 1 ↓
Hi High (pH 8-9.5) 3.87 7.37 -4.86 2 1 0 26 241.309 1 ↓

Analogs

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Popular Name: (1S)-1-(2-fluorophenyl)tetralin-1-amine (1S)-1-(2-fluorophenyl)tetralin-…

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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) 3.87 7.61 -43.71 3 1 1 28 242.317 1 ↓
Hi High (pH 8-9.5) 3.87 7.4 -4.15 2 1 0 26 241.309 1 ↓

Analogs

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Popular Name: (1R)-1-(2,5-dimethylphenyl)tetralin-1-ol (1R)-1-(2,5-dimethylphenyl)tetra…

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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) 3.91 8.11 -3.92 1 1 0 20 252.357 1 ↓

Analogs

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Popular Name: (1S)-1-(2,5-dimethylphenyl)tetralin-1-ol (1S)-1-(2,5-dimethylphenyl)tetra…

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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) 3.91 8.37 -3.2 1 1 0 20 252.357 1 ↓

Analogs

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Popular Name: (1R)-1-(2,5-dimethylphenyl)tetralin-1-amine (1R)-1-(2,5-dimethylphenyl)tetra…

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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) 4.58 8.53 -40.1 3 1 1 28 252.381 1 ↓
Hi High (pH 8-9.5) 4.58 8.32 -2.86 2 1 0 26 251.373 1 ↓

Analogs

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Popular Name: (1S)-1-(2,5-dimethylphenyl)tetralin-1-amine (1S)-1-(2,5-dimethylphenyl)tetra…

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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) 4.58 8.51 -40.45 3 1 1 28 252.381 1 ↓
Hi High (pH 8-9.5) 4.58 8.27 -2.89 2 1 0 26 251.373 1 ↓

Analogs

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Popular Name: (1R)-1-(3,4-dimethylphenyl)tetralin-1-ol (1R)-1-(3,4-dimethylphenyl)tetra…

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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) 3.91 8.34 -4.52 1 1 0 20 252.357 1 ↓

Analogs

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Popular Name: (1S)-1-(3,4-dimethylphenyl)tetralin-1-ol (1S)-1-(3,4-dimethylphenyl)tetra…

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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) 3.91 8.34 -4.51 1 1 0 20 252.357 1 ↓

Analogs

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Popular Name: (1R)-1-(3,4-dimethylphenyl)tetralin-1-amine (1R)-1-(3,4-dimethylphenyl)tetra…

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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) 4.58 8.73 -39.58 3 1 1 28 252.381 1 ↓
Hi High (pH 8-9.5) 4.58 8.45 -3.4 2 1 0 26 251.373 1 ↓

Analogs

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Popular Name: (1S)-1-(3,4-dimethylphenyl)tetralin-1-amine (1S)-1-(3,4-dimethylphenyl)tetra…

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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) 4.58 8.73 -39.53 3 1 1 28 252.381 1 ↓
Hi High (pH 8-9.5) 4.58 8.48 -3.34 2 1 0 26 251.373 1 ↓

Analogs

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Popular Name: (1S)-1-(2,3-dimethylphenyl)tetralin-1-ol (1S)-1-(2,3-dimethylphenyl)tetra…

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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) 3.89 8 -3.95 1 1 0 20 252.357 1 ↓

Analogs

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Popular Name: (1R)-1-(2,3-dimethylphenyl)tetralin-1-ol (1R)-1-(2,3-dimethylphenyl)tetra…

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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) 3.89 8.26 -3.22 1 1 0 20 252.357 1 ↓

Analogs

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Popular Name: (1S)-1-(2,3-dimethylphenyl)tetralin-1-amine (1S)-1-(2,3-dimethylphenyl)tetra…

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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) 4.55 8.41 -40.17 3 1 1 28 252.381 1 ↓
Hi High (pH 8-9.5) 4.55 8.2 -2.9 2 1 0 26 251.373 1 ↓

Analogs

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Popular Name: (1R)-1-(2,3-dimethylphenyl)tetralin-1-amine (1R)-1-(2,3-dimethylphenyl)tetra…

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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) 4.55 8.42 -40.52 3 1 1 28 252.381 1 ↓
Hi High (pH 8-9.5) 4.55 8.17 -2.94 2 1 0 26 251.373 1 ↓

Analogs

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Popular Name: (3R,4S)-3-methylamino-4-phenyl-tetralin-6-ol (3R,4S)-3-methylamino-4-phenyl-t…

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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) 3.28 6.74 -36.76 3 2 1 37 254.353 2 ↓

Analogs

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Popular Name: (3S,4S)-3-methylamino-4-phenyl-tetralin-6-ol (3S,4S)-3-methylamino-4-phenyl-t…

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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) 3.28 6.4 -42.68 3 2 1 37 254.353 2 ↓

Analogs

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Popular Name: (3R,4R)-3-methylamino-4-phenyl-tetralin-6-ol (3R,4R)-3-methylamino-4-phenyl-t…

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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) 3.28 6.41 -42.04 3 2 1 37 254.353 2 ↓

Analogs

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Popular Name: (3S,4R)-3-methylamino-4-phenyl-tetralin-6-ol (3S,4R)-3-methylamino-4-phenyl-t…

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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) 3.28 7.07 -36.27 3 2 1 37 254.353 2 ↓

Analogs

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Popular Name: (3R,4S)-3-amino-4-phenyl-tetralin-6-ol (3R,4S)-3-amino-4-phenyl-tetrali…

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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) 2.37 5.14 -44.01 4 2 1 48 240.326 1 ↓

Analogs

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Popular Name: (3S,4S)-3-amino-4-phenyl-tetralin-6-ol (3S,4S)-3-amino-4-phenyl-tetrali…

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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) 2.37 4.65 -47.95 4 2 1 48 240.326 1 ↓

Analogs

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Popular Name: (3R,4R)-3-amino-4-phenyl-tetralin-6-ol (3R,4R)-3-amino-4-phenyl-tetrali…

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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) 2.37 4.63 -47.71 4 2 1 48 240.326 1 ↓

Analogs

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Popular Name: (3S,4R)-3-amino-4-phenyl-tetralin-6-ol (3S,4R)-3-amino-4-phenyl-tetrali…

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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) 2.37 5.03 -43.74 4 2 1 48 240.326 1 ↓

Analogs

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Popular Name: (3R,4S)-3-dimethylamino-4-phenyl-tetralin-6-ol (3R,4S)-3-dimethylamino-4-phenyl…

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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) 3.53 8.2 -37.85 2 2 1 25 268.38 2 ↓

Analogs

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Popular Name: (3S,4S)-3-dimethylamino-4-phenyl-tetralin-6-ol (3S,4S)-3-dimethylamino-4-phenyl…

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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) 3.53 8.25 -38.49 2 2 1 25 268.38 2 ↓

Analogs

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Popular Name: (3R,4R)-3-dimethylamino-4-phenyl-tetralin-6-ol (3R,4R)-3-dimethylamino-4-phenyl…

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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) 3.53 8.22 -38.55 2 2 1 25 268.38 2 ↓

Analogs

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Popular Name: (3S,4R)-3-dimethylamino-4-phenyl-tetralin-6-ol (3S,4R)-3-dimethylamino-4-phenyl…

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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) 3.53 8.04 -34.35 2 2 1 25 268.38 2 ↓

Analogs

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Popular Name: (3R,4S)-4-phenyl-3-propylamino-tetralin-6-ol (3R,4S)-4-phenyl-3-propylamino-t…

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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) 4.16 8.68 -35.5 3 2 1 37 282.407 4 ↓

Analogs

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Popular Name: (3S,4S)-4-phenyl-3-propylamino-tetralin-6-ol (3S,4S)-4-phenyl-3-propylamino-t…

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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) 4.16 8.02 -41.58 3 2 1 37 282.407 4 ↓

Analogs

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Popular Name: (3R,4R)-4-phenyl-3-propylamino-tetralin-6-ol (3R,4R)-4-phenyl-3-propylamino-t…

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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) 4.16 8.02 -41.55 3 2 1 37 282.407 4 ↓

Analogs

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Popular Name: (3S,4R)-4-phenyl-3-propylamino-tetralin-6-ol (3S,4R)-4-phenyl-3-propylamino-t…

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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) 4.16 8.67 -35.55 3 2 1 37 282.407 4 ↓

Analogs

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Popular Name: (3R,4S)-3-(methyl-propyl-amino)-4-phenyl-tetralin-6-ol (3R,4S)-3-(methyl-propyl-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) 4.41 9.57 -37.32 2 2 1 25 296.434 4 ↓

Analogs

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Popular Name: (3S,4S)-3-(methyl-propyl-amino)-4-phenyl-tetralin-6-ol (3S,4S)-3-(methyl-propyl-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) 4.41 9.71 -37.27 2 2 1 25 296.434 4 ↓

Analogs

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Popular Name: 1-[(2R,4S)-4-(3,4-dichlorophenyl)tetralin-2-yl]-N-methyl-methanamine 1-[(2R,4S)-4-(3,4-dichlorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1610 0.39 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.48 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 125 0.46 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 7690 0.34 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.49 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 125 0.46 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 72 0.48 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 9 0.54 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 125 0.46 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1610 0.39 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 72 0.48 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 9 0.54 Binding ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 7690 0.34 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 41 0.49 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) 5.20 10.95 -46.35 2 1 1 17 321.271 3 ↓

Analogs

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Popular Name: (2R,4R)-4-(3,4-dichlorophenyl)-N-methyl-tetralin-2-amine (2R,4R)-4-(3,4-dichlorophenyl)-N…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1600 0.41 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 73 0.50 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.50 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 107 0.49 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 2780 0.39 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 72 0.50 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 73 0.50 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 107 0.49 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 72 0.50 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1600 0.41 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 73 0.50 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 107 0.49 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 2780 0.39 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) 4.82 10.23 -48.07 2 1 1 17 307.244 2 ↓

Analogs

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Popular Name: (2S,4S)-4-(3,4-dichlorophenyl)tetralin-2-amine (2S,4S)-4-(3,4-dichlorophenyl)te…

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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 855 0.45 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 894 0.45 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 84 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 894 0.45 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 855 0.45 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 84 0.52 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 894 0.45 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 855 0.45 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 84 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) 3.91 8.5 -53.75 3 1 1 28 293.217 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-(3,4-dichlorophenyl)tetralin-2-amine (2S,4R)-4-(3,4-dichlorophenyl)te…

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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 731 0.45 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 408 0.47 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1830 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 408 0.47 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 731 0.45 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 408 0.47 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 731 0.45 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1830 0.42 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) 3.91 8.63 -50.85 3 1 1 28 293.217 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-difluorophenyl)tetralin-1-ol (1R)-1-(2,3-difluorophenyl)tetra…

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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) 3.32 7.27 -7.09 1 1 0 20 260.283 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-difluorophenyl)tetralin-1-ol (1S)-1-(2,3-difluorophenyl)tetra…

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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) 3.32 7.27 -7.09 1 1 0 20 260.283 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-difluorophenyl)tetralin-1-amine (1R)-1-(2,3-difluorophenyl)tetra…

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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 7.68 -50.32 3 1 1 28 260.307 1 ↓
Hi High (pH 8-9.5) 3.98 7.43 -7.05 2 1 0 26 259.299 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,3-difluorophenyl)tetralin-1-amine (1S)-1-(2,3-difluorophenyl)tetra…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.68 -50.31 3 1 1 28 260.307 1 ↓
Hi High (pH 8-9.5) 3.98 7.46 -6.01 2 1 0 26 259.299 1 ↓

Parameters Provided:

ring.id = 352
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 = 352 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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