UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-(2-pyridylmethyl)benzene-1,3-diamine 4-methyl-N1-(2-pyridylmethyl)ben…

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) 1.88 3.92 -5.87 3 3 0 51 213.284 3 ↓
Lo Low (pH 4.5-6) 1.88 4.33 -33.07 4 3 1 52 214.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[(6-methyl-2-pyridyl)methyl]-3-nitro-aniline 4-methyl-N-[(6-methyl-2-pyridyl)…

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) 2.41 7.22 -9.49 1 5 0 71 257.293 4 ↓
Mid Mid (pH 6-8) 2.41 7.6 -40.02 2 5 1 72 258.301 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1S)-1-(2-pyridyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1S)-1-(2-pyridyl)e…

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) 2.44 4.91 -5.77 3 3 0 51 227.311 3 ↓
Lo Low (pH 4.5-6) 2.44 5.08 -33.37 4 3 1 52 228.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(1R)-1-(2-pyridyl)ethyl]benzene-1,3-diamine 4-methyl-N1-[(1R)-1-(2-pyridyl)e…

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) 2.44 4.91 -5.77 3 3 0 51 227.311 3 ↓
Lo Low (pH 4.5-6) 2.44 5.08 -33.37 4 3 1 52 228.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1,4-dimethyl-N1-(2-pyridylmethyl)benzene-1,3-diamine N1,4-dimethyl-N1-(2-pyridylmethy…

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) 2.13 5.78 -7 2 3 0 42 227.311 3 ↓
Lo Low (pH 4.5-6) 2.13 5.95 -32.81 3 3 1 43 228.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N1-[(6-methyl-2-pyridyl)methyl]benzene-1,3-diamine 4-methyl-N1-[(6-methyl-2-pyridyl…

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) 1.94 4.53 -6.11 3 3 0 51 227.311 3 ↓
Mid Mid (pH 6-8) 1.94 4.91 -30.26 4 3 1 52 228.319 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-ethyl-N-(m-tolyl)-1-(2-pyridyl)ethane-1,2-diamine (1S)-N-ethyl-N-(m-tolyl)-1-(2-py…

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) 2.06 7.52 -46.12 3 3 1 44 256.373 5 ↓
Hi High (pH 8-9.5) 2.06 6.85 -5.87 2 3 0 42 255.365 5 ↓
Lo Low (pH 4.5-6) 2.06 6.79 -105.74 4 3 2 45 257.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-N-(m-tolyl)-1-(2-pyridyl)ethane-1,2-diamine (1R)-N-ethyl-N-(m-tolyl)-1-(2-py…

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) 2.06 7.49 -43.83 3 3 1 44 256.373 5 ↓
Hi High (pH 8-9.5) 2.06 7.13 -4.58 2 3 0 42 255.365 5 ↓
Lo Low (pH 4.5-6) 2.06 7.08 -106.26 4 3 2 45 257.381 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-3-(2-pyridylmethylamino)benzamide N,N-diethyl-3-(2-pyridylmethylam…

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) 1.72 7 -11.54 1 4 0 45 283.375 6 ↓
Lo Low (pH 4.5-6) 1.72 7.37 -46.09 2 4 1 46 284.383 6 ↓

Analogs

34961069
34961069
34961071
34961071
36979693
36979693
36995854
36995854
36995855
36995855

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-[[(1S)-1-(2-pyridyl)ethyl]amino]benzamide N-methyl-3-[[(1S)-1-(2-pyridyl)e…

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) 1.75 4.5 -13.75 2 4 0 54 255.321 4 ↓
Lo Low (pH 4.5-6) 1.75 4.91 -40.53 3 4 1 55 256.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-[[(1R)-1-(2-pyridyl)ethyl]amino]benzamide N-methyl-3-[[(1R)-1-(2-pyridyl)e…

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) 1.75 4.5 -13.7 2 4 0 54 255.321 4 ↓
Lo Low (pH 4.5-6) 1.75 4.91 -40.53 3 4 1 55 256.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-3-(2-pyridylmethylamino)benzamide N-methyl-3-(2-pyridylmethylamino…

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) 1.19 3.5 -13.32 2 4 0 54 241.294 4 ↓
Lo Low (pH 4.5-6) 1.19 3.87 -42.21 3 4 1 55 242.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R)-1-(2-pyridyl)ethyl]amino]benzamide 3-[[(1R)-1-(2-pyridyl)ethyl]amin…

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) 1.38 2.99 -13.7 3 4 0 68 241.294 4 ↓
Lo Low (pH 4.5-6) 1.38 3.4 -40.47 4 4 1 69 242.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S)-1-(2-pyridyl)ethyl]amino]benzamide 3-[[(1S)-1-(2-pyridyl)ethyl]amin…

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) 1.38 2.99 -13.72 3 4 0 68 241.294 4 ↓
Lo Low (pH 4.5-6) 1.38 3.4 -40.48 4 4 1 69 242.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-pyridylmethylamino)benzamide 3-(2-pyridylmethylamino)benzamide

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) 0.82 1.98 -13.42 3 4 0 68 227.267 4 ↓
Lo Low (pH 4.5-6) 0.82 2.36 -42.03 4 4 1 69 228.275 4 ↓

Analogs

37780645
37780645
37780646
37780646

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1R)-1-(2-pyridyl)ethyl]amino]phenoxy]acetonitrile 2-[4-[[(1R)-1-(2-pyridyl)ethyl]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) 2.42 6.29 -10.41 1 4 0 58 253.305 5 ↓
Lo Low (pH 4.5-6) 2.42 6.7 -42.66 2 4 1 59 254.313 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1S)-1-(2-pyridyl)ethyl]amino]phenoxy]acetonitrile 2-[4-[[(1S)-1-(2-pyridyl)ethyl]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) 2.42 6.27 -10.38 1 4 0 58 253.305 5 ↓
Lo Low (pH 4.5-6) 2.42 6.68 -42.66 2 4 1 59 254.313 5 ↓

Analogs

37780607
37780607
37781726
37781726

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-pyridylmethylamino)phenoxy]acetonitrile 2-[4-(2-pyridylmethylamino)pheno…

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) 1.87 5.27 -10.65 1 4 0 58 239.278 5 ↓
Lo Low (pH 4.5-6) 1.87 5.65 -43.15 2 4 1 59 240.286 5 ↓

Analogs

37787811
37787811
37787812
37787812

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[[(1R)-1-(2-pyridyl)ethyl]amino]benzenesulfonamide 2-methyl-5-[[(1R)-1-(2-pyridyl)e…

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) 1.65 2.01 -14.74 3 5 0 85 291.376 4 ↓
Lo Low (pH 4.5-6) 1.65 2.42 -43.43 4 5 1 86 292.384 4 ↓

Analogs

37787811
37787811
37787812
37787812

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[[(1S)-1-(2-pyridyl)ethyl]amino]benzenesulfonamide 2-methyl-5-[[(1S)-1-(2-pyridyl)e…

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) 1.65 2.02 -14.74 3 5 0 85 291.376 4 ↓
Lo Low (pH 4.5-6) 1.65 2.43 -43.25 4 5 1 86 292.384 4 ↓

Analogs

37787732
37787732

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-(2-pyridylmethylamino)benzenesulfonamide 2-methyl-5-(2-pyridylmethylamino…

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) 1.09 1 -14.47 3 5 0 85 277.349 4 ↓
Lo Low (pH 4.5-6) 1.09 1.38 -44.93 4 5 1 86 278.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-(2-pyridylmethyl)benzene-1,2-diamine 4-nitro-N1-(2-pyridylmethyl)benz…

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) 1.39 4.14 -9.73 3 6 0 97 244.254 4 ↓
Lo Low (pH 4.5-6) 1.39 4.54 -46.39 4 6 1 98 245.262 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1S)-1-(2-pyridyl)ethyl]benzene-1,2-diamine 4-nitro-N1-[(1S)-1-(2-pyridyl)et…

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) 1.95 5.11 -9.25 3 6 0 97 258.281 4 ↓
Lo Low (pH 4.5-6) 1.95 5.28 -45.8 4 6 1 98 259.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitro-N1-[(1R)-1-(2-pyridyl)ethyl]benzene-1,2-diamine 4-nitro-N1-[(1R)-1-(2-pyridyl)et…

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) 1.95 5.11 -9.27 3 6 0 97 258.281 4 ↓
Lo Low (pH 4.5-6) 1.95 5.28 -45.79 4 6 1 98 259.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-methyl-4-nitro-N1-(2-pyridylmethyl)benzene-1,2-diamine N1-methyl-4-nitro-N1-(2-pyridylm…

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 6.42 -5.96 2 6 0 88 258.281 4 ↓
Lo Low (pH 4.5-6) 1.64 7.18 -38.73 3 6 1 89 259.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N1-[(6-methyl-2-pyridyl)methyl]-4-nitro-benzene-1,2-diamine N1-[(6-methyl-2-pyridyl)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) 1.45 4.75 -9.76 3 6 0 97 258.281 4 ↓
Lo Low (pH 4.5-6) 1.45 5.12 -43.42 4 6 1 98 259.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(aminomethyl)-4-chloro-N-methyl-N-(2-pyridylmethyl)aniline 2-(aminomethyl)-4-chloro-N-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) 2.06 6.3 -47.9 3 3 1 44 262.764 4 ↓
Hi High (pH 8-9.5) 2.06 5.41 -3.32 2 3 0 42 261.756 4 ↓
Lo Low (pH 4.5-6) 2.06 6.68 -99.04 4 3 2 45 263.772 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(2-pyridylmethylamino)benzonitrile 5-chloro-2-(2-pyridylmethylamino…

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) 2.38 6.18 -7.83 1 3 0 49 243.697 3 ↓
Lo Low (pH 4.5-6) 2.38 6.58 -38.69 2 3 1 50 244.705 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-(2-pyridyl)ethyl]amino]benzonitrile 5-chloro-2-[[(1S)-1-(2-pyridyl)e…

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) 2.94 7.17 -8.99 1 3 0 49 257.724 3 ↓
Lo Low (pH 4.5-6) 2.94 7.34 -39.03 2 3 1 50 258.732 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-(2-pyridyl)ethyl]amino]benzonitrile 5-chloro-2-[[(1R)-1-(2-pyridyl)e…

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) 2.94 7.16 -8.96 1 3 0 49 257.724 3 ↓
Lo Low (pH 4.5-6) 2.94 7.33 -39.03 2 3 1 50 258.732 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(2-pyridylmethylamino)benzenecarbothioamide 5-chloro-2-(2-pyridylmethylamino…

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) 2.43 5.04 -14.22 3 3 0 51 277.78 4 ↓
Lo Low (pH 4.5-6) 2.43 5.44 -45.93 4 3 1 52 278.788 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1S)-1-(2-pyridyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1S)-1-(2-pyridyl)e…

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) 2.99 5.99 -13.35 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.99 6.16 -45.98 4 3 1 52 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[[(1R)-1-(2-pyridyl)ethyl]amino]benzenecarbothioamide 5-chloro-2-[[(1R)-1-(2-pyridyl)e…

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) 2.99 5.99 -13.48 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.99 6.15 -43.21 4 3 1 52 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl(2-pyridylmethyl)amino]benzenecarbothioamide 5-chloro-2-[methyl(2-pyridylmeth…

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) 2.67 7.53 -10.05 2 3 0 42 291.807 4 ↓
Lo Low (pH 4.5-6) 2.67 7.93 -33.29 3 3 1 43 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(6-methyl-2-pyridyl)methylamino]benzenecarbothioamide 5-chloro-2-[(6-methyl-2-pyridyl)…

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) 2.48 5.65 -14.35 3 3 0 51 291.807 4 ↓
Mid Mid (pH 6-8) 2.48 6.02 -41.62 4 3 1 52 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl(2-pyridylmethyl)amino]benzonitrile 5-chloro-2-[methyl(2-pyridylmeth…

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) 2.63 8.11 -6.82 0 3 0 40 257.724 3 ↓
Lo Low (pH 4.5-6) 2.63 8.94 -28.68 1 3 1 41 258.732 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[methyl(2-pyridylmethyl)amino]benzamidine 5-chloro-2-[methyl(2-pyridylmeth…

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) 1.26 5.46 -28.3 4 4 1 68 275.763 4 ↓
Mid Mid (pH 6-8) 1.26 6.71 -3.62 3 4 0 66 274.755 4 ↓
Lo Low (pH 4.5-6) 1.26 6.35 -94.24 5 4 2 69 276.771 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-[methyl(2-pyridylmethyl)amino]benzamidine 5-chloro-N'-hydroxy-2-[methyl(2-…

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) 1.19 5.88 -6 3 5 0 75 290.754 4 ↓
Lo Low (pH 4.5-6) 1.19 4.49 -27.98 4 5 1 76 291.762 4 ↓
Lo Low (pH 4.5-6) 1.19 5.23 -90.05 5 5 2 78 292.77 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-(2-pyridylmethylamino)benzonitrile 5-fluoro-2-(2-pyridylmethylamino…

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) 1.87 5.74 -8.3 1 3 0 49 227.242 3 ↓
Lo Low (pH 4.5-6) 1.87 6.14 -39.28 2 3 1 50 228.25 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-pyridylmethylamino)phenyl]propan-1-one 1-[4-(2-pyridylmethylamino)pheny…

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) 2.42 6.56 -9.51 1 3 0 42 240.306 5 ↓
Lo Low (pH 4.5-6) 2.42 6.96 -40.73 2 3 1 43 241.314 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(2-pyridylmethylamino)benzenecarbothioamide 2-chloro-6-(2-pyridylmethylamino…

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) 2.40 4.94 -12.31 3 3 0 51 277.78 4 ↓
Lo Low (pH 4.5-6) 2.40 5.35 -41.59 4 3 1 52 278.788 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[methyl(2-pyridylmethyl)amino]benzamidine 2-chloro-N'-hydroxy-6-[methyl(2-…

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) 1.16 4.45 -7.67 3 5 0 75 290.754 4 ↓
Lo Low (pH 4.5-6) 1.16 5.06 -89.02 5 5 2 78 292.77 4 ↓
Lo Low (pH 4.5-6) 1.16 4.85 -35.08 4 5 1 76 291.762 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1S)-1-(2-pyridyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1S)-1-(2-pyridyl)e…

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) 2.96 5.89 -14.27 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.96 6.07 -41.99 4 3 1 52 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[[(1R)-1-(2-pyridyl)ethyl]amino]benzenecarbothioamide 2-chloro-6-[[(1R)-1-(2-pyridyl)e…

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) 2.96 5.89 -14.38 3 3 0 51 291.807 4 ↓
Lo Low (pH 4.5-6) 2.96 6.06 -45.69 4 3 1 52 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl(2-pyridylmethyl)amino]benzenecarbothioamide 2-chloro-6-[methyl(2-pyridylmeth…

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) 2.65 7.35 -11.38 2 3 0 42 291.807 4 ↓
Lo Low (pH 4.5-6) 2.65 7.73 -38.34 3 3 1 43 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl(2-pyridylmethyl)amino]benzamidine 2-chloro-6-[methyl(2-pyridylmeth…

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) 1.24 5.08 -26.09 4 4 1 68 275.763 4 ↓
Mid Mid (pH 6-8) 1.24 5.49 -6.25 3 4 0 66 274.755 4 ↓
Lo Low (pH 4.5-6) 1.24 6.01 -89.88 5 4 2 69 276.771 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(6-methyl-2-pyridyl)methylamino]benzenecarbothioamide 2-chloro-6-[(6-methyl-2-pyridyl)…

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) 2.46 5.55 -12.41 3 3 0 51 291.807 4 ↓
Mid Mid (pH 6-8) 2.46 5.93 -40.75 4 3 1 52 292.815 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[methyl(2-pyridylmethyl)amino]benzonitrile 2-chloro-6-[methyl(2-pyridylmeth…

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) 2.60 8.02 -8.91 0 3 0 40 257.724 3 ↓
Lo Low (pH 4.5-6) 2.60 8.84 -28.54 1 3 1 41 258.732 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-(2-pyridylmethylamino)benzoic 5-fluoro-2-(2-pyridylmethylamino…

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) 2.21 6.15 -50.31 1 4 -1 65 245.233 4 ↓
Lo Low (pH 4.5-6) 2.21 6.56 -54.88 2 4 0 66 246.241 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-3-nitro-4-[[(1S)-1-(2-pyridyl)ethyl]amino]benzamide N,N-diethyl-3-nitro-4-[[(1S)-1-(…

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) 2.19 8.97 -18.24 1 7 0 91 342.399 7 ↓
Lo Low (pH 4.5-6) 2.19 9.15 -51.08 2 7 1 92 343.407 7 ↓

Parameters Provided:

ring.id = 5656
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 = 5656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5656&filter.purchasability=annotated

Embed Link to Results