UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-(cyclopentylmethyl)-4-methyl-benzene-1,3-diamine N1-(cyclopentylmethyl)-4-methyl-…

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) 3.44 5.42 -2.87 3 2 0 38 204.317 3 ↓
Lo Low (pH 4.5-6) 3.44 5.95 -34.7 4 2 1 43 205.325 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-aminocyclopentyl)methyl]-N-ethyl-3-methyl-aniline N-[(1-aminocyclopentyl)methyl]-N…

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) 3.72 7.42 -36.38 3 2 1 31 233.379 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopentylmethyl)-3-nitro-aniline N-(cyclopentylmethyl)-3-nitro-an…

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) 3.51 7.47 -6.17 1 4 0 58 220.272 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-(cyclopentylmethyl)-4-nitro-benzene-1,2-diamine N1-(cyclopentylmethyl)-4-nitro-b…

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) 2.95 5.63 -7.49 3 5 0 84 235.287 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(cyclopentylmethylamino)benzonitrile 5-chloro-2-(cyclopentylmethylami…

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) 3.94 7.68 -4.34 1 2 0 36 234.73 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(cyclopentylmethylamino)benzenecarbothioamide 5-chloro-2-(cyclopentylmethylami…

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 6.53 -9.95 3 2 0 38 268.813 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(cyclopentylmethylamino)benzenecarbothioamide 2-chloro-6-(cyclopentylmethylami…

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) 3.96 6.44 -10.6 3 2 0 38 268.813 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N-ethyl-3-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(N-ethyl-3-methyl-ani…

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) 3.47 6.8 -3.54 1 2 0 23 233.355 4 ↓
Lo Low (pH 4.5-6) 3.47 7.1 -17.06 2 2 0 25 234.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N-ethyl-3-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(N-ethyl-3-methyl-ani…

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) 3.47 6.56 -3.79 1 2 0 23 233.355 4 ↓
Lo Low (pH 4.5-6) 3.47 6.91 -20.45 2 2 0 25 234.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N-ethyl-3-fluoro-anilino)methyl]cyclopentanol (1S,2S)-2-[(N-ethyl-3-fluoro-ani…

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) 3.19 6.21 -3.7 1 2 0 23 237.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N-ethyl-3-fluoro-anilino)methyl]cyclopentanol (1S,2R)-2-[(N-ethyl-3-fluoro-ani…

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) 3.19 5.96 -4.87 1 2 0 23 237.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N-ethyl-4-fluoro-anilino)methyl]cyclopentanol (1S,2S)-2-[(N-ethyl-4-fluoro-ani…

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) 3.21 6.21 -3.73 1 2 0 23 237.318 4 ↓
Lo Low (pH 4.5-6) 3.21 6.49 -20.92 2 2 0 25 238.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N-ethyl-4-fluoro-anilino)methyl]cyclopentanol (1S,2R)-2-[(N-ethyl-4-fluoro-ani…

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) 3.21 5.97 -4.43 1 2 0 23 237.318 4 ↓
Lo Low (pH 4.5-6) 3.21 6.31 -24.62 2 2 0 25 238.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(3-methoxy-N-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(3-methoxy-N-methyl-a…

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) 2.70 4.51 -5.05 1 3 0 33 235.327 4 ↓
Lo Low (pH 4.5-6) 2.70 5.1 -18.5 2 3 0 34 236.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(3-methoxy-N-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(3-methoxy-N-methyl-a…

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) 2.70 4.42 -6.43 1 3 0 33 235.327 4 ↓
Lo Low (pH 4.5-6) 2.70 4.88 -23.57 2 3 0 34 236.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N,3-dimethylanilino)methyl]cyclopentanol (1S,2S)-2-[(N,3-dimethylanilino)…

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) 3.10 5.97 -3.64 1 2 0 23 219.328 3 ↓
Lo Low (pH 4.5-6) 3.10 6.48 -17.7 2 2 0 25 220.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N,3-dimethylanilino)methyl]cyclopentanol (1S,2R)-2-[(N,3-dimethylanilino)…

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) 3.10 5.69 -5.11 1 2 0 23 219.328 3 ↓
Lo Low (pH 4.5-6) 3.10 6.24 -22.52 2 2 0 25 220.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N-ethyl-4-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(N-ethyl-4-methyl-ani…

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) 3.50 6.81 -3.36 1 2 0 23 233.355 4 ↓
Mid Mid (pH 6-8) 3.50 7.1 -15.87 2 2 0 25 234.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N-ethyl-4-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(N-ethyl-4-methyl-ani…

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) 3.50 6.57 -3.72 1 2 0 23 233.355 4 ↓
Mid Mid (pH 6-8) 3.50 6.91 -19.11 2 2 0 25 234.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-fluoro-N-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(4-fluoro-N-methyl-an…

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) 2.84 5.28 -3.88 1 2 0 23 223.291 3 ↓
Lo Low (pH 4.5-6) 2.84 5.87 -21.59 2 2 0 25 224.299 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-fluoro-N-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(4-fluoro-N-methyl-an…

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) 2.84 5.18 -5.53 1 2 0 23 223.291 3 ↓
Lo Low (pH 4.5-6) 2.84 5.64 -27.06 2 2 0 25 224.299 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2-methoxy-N-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(2-methoxy-N-methyl-a…

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) 2.68 5.09 -4.5 1 3 0 33 235.327 4 ↓
Lo Low (pH 4.5-6) 2.68 5.3 -26.74 2 3 1 34 236.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2-methoxy-N-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(2-methoxy-N-methyl-a…

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) 2.68 4.91 -5.69 1 3 0 33 235.327 4 ↓
Lo Low (pH 4.5-6) 2.68 5.07 -30.3 2 3 1 34 236.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N,4-dimethylanilino)methyl]cyclopentanol (1S,2S)-2-[(N,4-dimethylanilino)…

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) 3.12 5.98 -3.54 1 2 0 23 219.328 3 ↓
Lo Low (pH 4.5-6) 3.12 6.48 -16.52 2 2 0 25 220.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N,4-dimethylanilino)methyl]cyclopentanol (1S,2R)-2-[(N,4-dimethylanilino)…

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) 3.12 5.71 -4.91 1 2 0 23 219.328 3 ↓
Lo Low (pH 4.5-6) 3.12 6.25 -21.17 2 2 0 25 220.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N-ethyl-2-fluoro-anilino)methyl]cyclopentanol (1S,2S)-2-[(N-ethyl-2-fluoro-ani…

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) 3.16 6.54 -3.97 1 2 0 23 237.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N-ethyl-2-fluoro-anilino)methyl]cyclopentanol (1S,2R)-2-[(N-ethyl-2-fluoro-ani…

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) 3.16 6.14 -5.15 1 2 0 23 237.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-methoxy-N-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(4-methoxy-N-methyl-a…

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) 2.73 4.49 -4.87 1 3 0 33 235.327 4 ↓
Mid Mid (pH 6-8) 2.73 5.1 -19.59 2 3 0 34 236.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-methoxy-N-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(4-methoxy-N-methyl-a…

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) 2.73 4.4 -6.43 1 3 0 33 235.327 4 ↓
Mid Mid (pH 6-8) 2.73 4.88 -24.43 2 3 0 34 236.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N,2-dimethylanilino)methyl]cyclopentanol (1S,2S)-2-[(N,2-dimethylanilino)…

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) 3.07 6.38 -3.09 1 2 0 23 219.328 3 ↓
Mid Mid (pH 6-8) 3.07 6.4 -28.03 2 2 1 25 220.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N,2-dimethylanilino)methyl]cyclopentanol (1S,2R)-2-[(N,2-dimethylanilino)…

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) 3.07 6.48 -4.17 1 2 0 23 219.328 3 ↓
Mid Mid (pH 6-8) 3.07 6.26 -32.56 2 2 1 25 220.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2-fluoro-N-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(2-fluoro-N-methyl-an…

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) 2.79 5.6 -4.3 1 2 0 23 223.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2-fluoro-N-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(2-fluoro-N-methyl-an…

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) 2.79 5.61 -5.34 1 2 0 23 223.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(4-ethyl-N-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(4-ethyl-N-methyl-ani…

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) 3.59 6.75 -3.33 1 2 0 23 233.355 4 ↓
Lo Low (pH 4.5-6) 3.59 7.24 -15.68 2 2 0 25 234.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(4-ethyl-N-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(4-ethyl-N-methyl-ani…

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) 3.59 6.47 -4.7 1 2 0 23 233.355 4 ↓
Lo Low (pH 4.5-6) 3.59 7.02 -20.24 2 2 0 25 234.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N,2,4-trimethylanilino)methyl]cyclopentanol (1S,2S)-2-[(N,2,4-trimethylanili…

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) 3.50 7.05 -3.09 1 2 0 23 233.355 3 ↓
Mid Mid (pH 6-8) 3.50 7.13 -28.03 2 2 1 25 234.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N,2,4-trimethylanilino)methyl]cyclopentanol (1S,2R)-2-[(N,2,4-trimethylanili…

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) 3.50 7.15 -4.26 1 2 0 23 233.355 3 ↓
Mid Mid (pH 6-8) 3.50 6.95 -32.71 2 2 1 25 234.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(3-fluoro-N-methyl-anilino)methyl]cyclopentanol (1S,2S)-2-[(3-fluoro-N-methyl-an…

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) 2.81 5.28 -3.87 1 2 0 23 223.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(3-fluoro-N-methyl-anilino)methyl]cyclopentanol (1S,2R)-2-[(3-fluoro-N-methyl-an…

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) 2.81 5.19 -5.21 1 2 0 23 223.291 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(N,3,5-trimethylanilino)methyl]cyclopentanol (1S,2S)-2-[(N,3,5-trimethylanili…

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) 3.50 6.63 -3.86 1 2 0 23 233.355 3 ↓
Lo Low (pH 4.5-6) 3.50 7.13 -17.08 2 2 0 25 234.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(N,3,5-trimethylanilino)methyl]cyclopentanol (1S,2R)-2-[(N,3,5-trimethylanili…

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) 3.50 6.35 -5.22 1 2 0 23 233.355 3 ↓
Lo Low (pH 4.5-6) 3.50 6.92 -21.77 2 2 0 25 234.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-(cyclopentylmethyl)-N1-methyl-benzene-1,4-diamine N1-(cyclopentylmethyl)-N1-methyl…

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) 2.90 6.82 -14.08 3 2 0 30 205.325 3 ↓
Mid Mid (pH 6-8) 2.90 6.22 -2.86 2 2 0 29 204.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[N-(cyclopentylmethyl)-4-methyl-anilino]propanoic 3-[N-(cyclopentylmethyl)-4-methy…

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) 3.79 10.52 -44.89 0 3 -1 43 260.357 6 ↓
Mid Mid (pH 6-8) 3.79 10.92 -40.75 1 3 0 45 261.365 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[N-(cyclopentylmethyl)-2-methyl-anilino]propanoic 3-[N-(cyclopentylmethyl)-2-methy…

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) 3.74 10.8 -39.04 1 3 0 45 261.365 6 ↓
Mid Mid (pH 6-8) 3.74 10.93 -44.28 0 3 -1 43 260.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-[cyclopentylmethyl(methyl)amino]benzamide 5-amino-2-[cyclopentylmethyl(met…

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) 1.64 4.2 -7.59 4 4 0 72 247.342 4 ↓
Lo Low (pH 4.5-6) 1.64 3.86 -28.33 5 4 1 74 248.35 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 3.96 7.05 -4.48 3 4 0 64 276.38 6 ↓
Lo Low (pH 4.5-6) 3.96 7.56 -40.99 4 4 1 69 277.388 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(cyclopentylmethylamino)benzenecarbothioamide 4-chloro-2-(cyclopentylmethylami…

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 6.54 -9.28 3 2 0 38 268.813 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(cyclopentylmethylamino)benzonitrile 3-chloro-4-(cyclopentylmethylami…

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) 3.94 7.76 -4.76 1 2 0 36 234.73 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(cyclopentylmethylamino)benzenecarbothioamide 3-chloro-4-(cyclopentylmethylami…

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 6.58 -10.03 3 2 0 38 268.813 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(cyclopentylmethylamino)benzoic 3-chloro-4-(cyclopentylmethylami…

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) 4.09 7.92 -47.18 1 3 -1 52 252.721 4 ↓

Parameters Provided:

ring.id = 6061
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 = 6061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6061&filter.purchasability=annotated

Embed Link to Results