UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(azepan-2-ylideneamino)-6-(2,4-dichloro-5-fluoro-phenyl)-1,3-dimethyl-pyrazolo[3,4-b]pyridine-4-ca N-(azepan-2-ylideneamino)-6-(2,4…

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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) 3.68 10.19 -9.29 3 7 0 84 463.344 4 ↓
Lo Low (pH 4.5-6) 3.68 10.37 -49.49 4 7 1 88 464.352 4 ↓

Analogs

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Popular Name: (2S,4R)-7-chloro-2-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-7-chloro-2-(2-chlorophen…

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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) 4.28 6.53 -4.82 2 2 0 32 308.208 1 ↓

Analogs

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Popular Name: (2R,4R)-7-chloro-2-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-7-chloro-2-(2-chlorophen…

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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) 4.28 6.89 -4.91 2 2 0 32 308.208 1 ↓

Analogs

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Popular Name: (2S,4S)-7-chloro-2-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-7-chloro-2-(2-chlorophen…

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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) 4.28 6.9 -4.9 2 2 0 32 308.208 1 ↓

Analogs

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Popular Name: (2R,4S)-7-chloro-2-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-7-chloro-2-(2-chlorophen…

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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) 4.28 6.51 -4.87 2 2 0 32 308.208 1 ↓

Analogs

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Popular Name: (2R,4S)-2-(2-chloro-6-fluoro-phenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-2-(2-chloro-6-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) 3.74 6.08 -5.55 2 2 0 32 291.753 1 ↓
Lo Low (pH 4.5-6) 3.74 6.39 -27.91 3 2 1 37 292.761 1 ↓

Analogs

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Popular Name: (2R,4R)-2-(2-chloro-6-fluoro-phenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-2-(2-chloro-6-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) 3.74 6.44 -5.29 2 2 0 32 291.753 1 ↓
Lo Low (pH 4.5-6) 3.74 6.36 -28.2 3 2 1 37 292.761 1 ↓

Analogs

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Popular Name: (2S,4S)-2-(2-chloro-6-fluoro-phenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-2-(2-chloro-6-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) 3.74 6.44 -5.33 2 2 0 32 291.753 1 ↓
Lo Low (pH 4.5-6) 3.74 6.36 -28.19 3 2 1 37 292.761 1 ↓

Analogs

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Popular Name: (2S,4R)-2-(2-chloro-6-fluoro-phenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-2-(2-chloro-6-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) 3.74 6.09 -5.58 2 2 0 32 291.753 1 ↓
Lo Low (pH 4.5-6) 3.74 6.41 -27.92 3 2 1 37 292.761 1 ↓

Analogs

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Popular Name: (2S,4R)-2-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-2-phenyl-2,3,4,5-tetrahy…

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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) 3.00 5.58 -4.23 2 2 0 32 239.318 1 ↓
Lo Low (pH 4.5-6) 3.00 5.91 -33.9 3 2 1 37 240.326 1 ↓

Analogs

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Popular Name: (2R,4R)-2-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-2-phenyl-2,3,4,5-tetrahy…

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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) 3.00 5.89 -4.08 2 2 0 32 239.318 1 ↓
Lo Low (pH 4.5-6) 3.00 5.86 -34.42 3 2 1 37 240.326 1 ↓

Analogs

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Popular Name: (2S,4S)-2-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-2-phenyl-2,3,4,5-tetrahy…

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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) 3.00 5.89 -4.08 2 2 0 32 239.318 1 ↓
Lo Low (pH 4.5-6) 3.00 5.86 -34.42 3 2 1 37 240.326 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-2-phenyl-2,3,4,5-tetrahy…

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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) 3.00 5.58 -4.23 2 2 0 32 239.318 1 ↓
Lo Low (pH 4.5-6) 3.00 5.91 -33.9 3 2 1 37 240.326 1 ↓

Analogs

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Popular Name: (2S,4R)-7-fluoro-2-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-7-fluoro-2-phenyl-2,3,4,…

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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) 3.13 5.65 -4.36 2 2 0 32 257.308 1 ↓
Lo Low (pH 4.5-6) 3.13 5.97 -38.84 3 2 1 37 258.316 1 ↓

Analogs

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Popular Name: (2R,4R)-7-fluoro-2-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-7-fluoro-2-phenyl-2,3,4,…

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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) 3.13 5.96 -4.49 2 2 0 32 257.308 1 ↓
Lo Low (pH 4.5-6) 3.13 5.93 -39.37 3 2 1 37 258.316 1 ↓

Analogs

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Popular Name: (2S,4S)-7-fluoro-2-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-7-fluoro-2-phenyl-2,3,4,…

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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) 3.13 5.96 -4.49 2 2 0 32 257.308 1 ↓
Lo Low (pH 4.5-6) 3.13 5.93 -39.35 3 2 1 37 258.316 1 ↓

Analogs

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Popular Name: (2R,4S)-7-fluoro-2-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-7-fluoro-2-phenyl-2,3,4,…

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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) 3.13 5.65 -4.36 2 2 0 32 257.308 1 ↓
Lo Low (pH 4.5-6) 3.13 5.97 -38.84 3 2 1 37 258.316 1 ↓

Analogs

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Popular Name: (2S,4R)-2-(m-tolyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-2-(m-tolyl)-2,3,4,5-tetr…

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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) 3.42 6.25 -4.21 2 2 0 32 253.345 1 ↓
Lo Low (pH 4.5-6) 3.42 6.57 -33.97 3 2 1 37 254.353 1 ↓

Analogs

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Popular Name: (2R,4R)-2-(m-tolyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-2-(m-tolyl)-2,3,4,5-tetr…

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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) 3.42 6.56 -4.09 2 2 0 32 253.345 1 ↓
Lo Low (pH 4.5-6) 3.42 6.53 -34.43 3 2 1 37 254.353 1 ↓

Analogs

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Popular Name: (2S,4S)-2-(m-tolyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-2-(m-tolyl)-2,3,4,5-tetr…

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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) 3.42 6.56 -4.09 2 2 0 32 253.345 1 ↓
Lo Low (pH 4.5-6) 3.42 6.53 -34.39 3 2 1 37 254.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-2-(m-tolyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-2-(m-tolyl)-2,3,4,5-tetr…

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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) 3.42 6.25 -4.21 2 2 0 32 253.345 1 ↓
Lo Low (pH 4.5-6) 3.42 6.57 -33.99 3 2 1 37 254.353 1 ↓

Analogs

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Popular Name: (2S,4R)-7-chloro-2-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-7-chloro-2-(4-chlorophen…

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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) 4.33 6.61 -4.1 2 2 0 32 308.208 1 ↓

Analogs

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Popular Name: (2R,4R)-7-chloro-2-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-7-chloro-2-(4-chlorophen…

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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) 4.33 6.93 -4.36 2 2 0 32 308.208 1 ↓

Analogs

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Popular Name: (2S,4S)-7-chloro-2-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-7-chloro-2-(4-chlorophen…

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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) 4.33 6.94 -4.36 2 2 0 32 308.208 1 ↓

Analogs

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Popular Name: (2R,4S)-7-chloro-2-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-7-chloro-2-(4-chlorophen…

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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) 4.33 6.61 -4.11 2 2 0 32 308.208 1 ↓

Analogs

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Popular Name: (2R,4S)-2-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-2-(4-chlorophenyl)-2,3,4…

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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) 3.67 6.09 -4.12 2 2 0 32 273.763 1 ↓
Lo Low (pH 4.5-6) 3.67 6.42 -37.97 3 2 1 37 274.771 1 ↓

Analogs

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Popular Name: (2R,4R)-2-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-2-(4-chlorophenyl)-2,3,4…

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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) 3.67 6.43 -4.1 2 2 0 32 273.763 1 ↓
Lo Low (pH 4.5-6) 3.67 6.38 -38.39 3 2 1 37 274.771 1 ↓

Analogs

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Popular Name: (2S,4S)-2-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-2-(4-chlorophenyl)-2,3,4…

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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) 3.67 6.43 -4.08 2 2 0 32 273.763 1 ↓
Lo Low (pH 4.5-6) 3.67 6.38 -38.41 3 2 1 37 274.771 1 ↓

Analogs

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Popular Name: (2S,4R)-2-(4-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-2-(4-chlorophenyl)-2,3,4…

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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) 3.67 6.09 -4.14 2 2 0 32 273.763 1 ↓
Lo Low (pH 4.5-6) 3.67 6.43 -37.94 3 2 1 37 274.771 1 ↓

Analogs

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Popular Name: (2R,4S)-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-2-(4-fluorophenyl)-2,3,4…

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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) 3.16 5.64 -4.64 2 2 0 32 257.308 1 ↓
Lo Low (pH 4.5-6) 3.16 5.96 -38.85 3 2 1 37 258.316 1 ↓

Analogs

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Popular Name: (2R,4R)-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-2-(4-fluorophenyl)-2,3,4…

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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) 3.16 5.98 -4.69 2 2 0 32 257.308 1 ↓
Lo Low (pH 4.5-6) 3.16 5.93 -39.28 3 2 1 37 258.316 1 ↓

Analogs

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Popular Name: (2S,4S)-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-2-(4-fluorophenyl)-2,3,4…

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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) 3.16 5.98 -4.71 2 2 0 32 257.308 1 ↓
Lo Low (pH 4.5-6) 3.16 5.93 -39.32 3 2 1 37 258.316 1 ↓

Analogs

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Popular Name: (2S,4R)-2-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-2-(4-fluorophenyl)-2,3,4…

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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) 3.16 5.64 -4.66 2 2 0 32 257.308 1 ↓
Lo Low (pH 4.5-6) 3.16 5.97 -38.91 3 2 1 37 258.316 1 ↓

Analogs

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Popular Name: (2S,4R)-2-(4-bromophenyl)-7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-2-(4-bromophenyl)-7-chlo…

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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) 4.46 6.72 -4.09 2 2 0 32 352.659 1 ↓

Analogs

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Popular Name: (2R,4R)-2-(4-bromophenyl)-7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-2-(4-bromophenyl)-7-chlo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 9540 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z101865 Z101865 Leishmania Chagasi 9540 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.46 7.04 -4.31 2 2 0 32 352.659 1 ↓

Analogs

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Popular Name: (2S,4S)-2-(4-bromophenyl)-7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-2-(4-bromophenyl)-7-chlo…

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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) 4.46 7.04 -4.3 2 2 0 32 352.659 1 ↓

Analogs

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Popular Name: (2R,4S)-2-(4-bromophenyl)-7-chloro-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-2-(4-bromophenyl)-7-chlo…

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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) 4.46 6.72 -4.08 2 2 0 32 352.659 1 ↓

Analogs

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Popular Name: (2R,4S)-2-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4S)-2-(2-chlorophenyl)-2,3,4…

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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) 3.62 6 -5.1 2 2 0 32 273.763 1 ↓
Lo Low (pH 4.5-6) 3.62 6.36 -34.93 3 2 1 37 274.771 1 ↓

Analogs

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Popular Name: (2R,4R)-2-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2R,4R)-2-(2-chlorophenyl)-2,3,4…

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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) 3.62 6.37 -4.92 2 2 0 32 273.763 1 ↓
Lo Low (pH 4.5-6) 3.62 6.3 -35.76 3 2 1 37 274.771 1 ↓

Analogs

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Popular Name: (2S,4S)-2-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4S)-2-(2-chlorophenyl)-2,3,4…

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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) 3.62 6.37 -4.92 2 2 0 32 273.763 1 ↓
Lo Low (pH 4.5-6) 3.62 6.28 -35.79 3 2 1 37 274.771 1 ↓

Analogs

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Popular Name: (2S,4R)-2-(2-chlorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-4-ol (2S,4R)-2-(2-chlorophenyl)-2,3,4…

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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) 3.62 6.02 -5.08 2 2 0 32 273.763 1 ↓
Lo Low (pH 4.5-6) 3.62 6.32 -35.05 3 2 1 37 274.771 1 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanamide N-(4-ethoxyphenyl)-4-oxo-4-(2,3,…

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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) 3.25 10.08 -12.08 1 5 0 59 366.461 6 ↓

Analogs

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Popular Name: 4-oxo-N-phenyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanamide 4-oxo-N-phenyl-4-(2,3,4,5-tetrah…

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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 9.86 -10.63 1 4 0 49 322.408 4 ↓

Analogs

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Popular Name: N-(4-chloro-2-methyl-phenyl)-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanamide N-(4-chloro-2-methyl-phenyl)-4-o…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 11.2 -10.19 1 4 0 49 370.88 4 ↓

Analogs

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Popular Name: N-(4-chlorophenyl)-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butanamide N-(4-chlorophenyl)-4-oxo-4-(2,3,…

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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) 3.50 10.38 -10.46 1 4 0 49 356.853 4 ↓

Analogs

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Popular Name: N-[4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide N-[4-[(3-chlorophenyl)methylcarb…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.41 12.22 -16 2 5 0 61 433.939 4 ↓

Analogs

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Popular Name: N-[4-[(2,3-dimethylphenyl)carbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide N-[4-[(2,3-dimethylphenyl)carbam…

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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) 5.86 13.17 -18.01 2 5 0 61 413.521 3 ↓

Analogs

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Popular Name: N-[4-(2-furylmethylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide N-[4-(2-furylmethylcarbamoyl)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) 4.02 9.85 -12.81 2 6 0 75 389.455 4 ↓

Analogs

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Popular Name: N-[4-(o-tolylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide N-[4-(o-tolylcarbamoyl)phenyl]-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) 5.46 12.46 -13.58 2 5 0 61 399.494 3 ↓

Analogs

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Popular Name: N-[4-[(3-chloro-2-methyl-phenyl)carbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide N-[4-[(3-chloro-2-methyl-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) 6.09 12.97 -12.07 2 5 0 61 433.939 3 ↓

Parameters Provided:

ring.id = 18124
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 = 18124 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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