UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.27 1.88 -40.96 2 6 0 79 190.21 3
Mid Mid (pH 6-8) 0.27 1.41 -38.08 1 6 -1 78 189.202 3
Lo Low (pH 4.5-6) 0.27 1.88 -31.52 3 6 1 81 191.218 3

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.27 1.88 -40.94 2 6 0 79 190.21 3
Mid Mid (pH 6-8) 0.27 1.41 -38.06 1 6 -1 78 189.202 3
Lo Low (pH 4.5-6) 0.27 1.88 -31.56 3 6 1 81 191.218 3

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 2.02 3.52 -38.3 1 5 -1 65 256.211 4
Lo Low (pH 4.5-6) 2.02 3.51 -7.71 2 5 0 66 257.219 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 2.02 3.52 -38.35 1 5 -1 65 256.211 4
Lo Low (pH 4.5-6) 2.02 3.52 -7.69 2 5 0 66 257.219 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.04 -0.14 -42.18 1 7 -1 99 266.306 4
Lo Low (pH 4.5-6) 0.04 0.11 -17.72 2 7 0 101 267.314 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.04 -0.14 -41.03 1 7 -1 99 266.306 4
Lo Low (pH 4.5-6) 0.04 0.11 -17.51 2 7 0 101 267.314 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 2.07 3.31 -33.12 1 5 -1 65 256.211 4
Lo Low (pH 4.5-6) 2.07 3.31 -6.14 2 5 0 66 257.219 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 2.07 3.32 -33.13 1 5 -1 65 256.211 4
Lo Low (pH 4.5-6) 2.07 3.32 -6.15 2 5 0 66 257.219 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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 -2.72 -43.64 1 9 -1 117 256.271 4
Lo Low (pH 4.5-6) -1.24 -2.73 -13.95 2 9 0 118 257.279 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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 -2.59 -40.46 1 9 -1 117 256.271 4
Lo Low (pH 4.5-6) -1.24 -2.6 -13.38 2 9 0 118 257.279 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.33 -1.38 -42.45 1 7 -1 99 258.308 4
Lo Low (pH 4.5-6) 0.33 -1.39 -11.73 2 7 0 101 259.316 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.33 -1.3 -38.11 1 7 -1 99 258.308 4
Lo Low (pH 4.5-6) 0.33 -1.31 -10.88 2 7 0 101 259.316 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.69 -2.18 -41.59 1 8 -1 112 253.267 4
Lo Low (pH 4.5-6) -0.69 -2.19 -12.9 2 8 0 114 254.275 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.69 -2.11 -38.93 1 8 -1 112 253.267 4
Lo Low (pH 4.5-6) -0.69 -2.12 -12.48 2 8 0 114 254.275 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.50 -0.7 -44.89 1 7 -1 99 270.269 4
Lo Low (pH 4.5-6) 0.50 -0.46 -14.38 2 7 0 101 271.277 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.50 -0.31 -44.09 1 7 -1 99 270.269 4
Lo Low (pH 4.5-6) 0.50 -0.07 -16.59 2 7 0 101 271.277 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 1.01 0.3 -39.52 1 7 -1 99 286.724 4
Lo Low (pH 4.5-6) 1.01 0.54 -15 2 7 0 101 287.732 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 1.01 0.21 -42.9 1 7 -1 99 286.724 4
Lo Low (pH 4.5-6) 1.01 0.45 -15.43 2 7 0 101 287.732 4

Analogs

44883045
44883045
44883048
44883048
44883057
44883057

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.38 -0.4 -42.08 1 7 -1 99 252.279 4
Lo Low (pH 4.5-6) 0.38 -0.16 -15.19 2 7 0 101 253.287 4

Analogs

44883045
44883045
44883048
44883048
44883057
44883057

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.38 -0.32 -38.21 1 7 -1 99 252.279 4
Lo Low (pH 4.5-6) 0.38 -0.08 -14.65 2 7 0 101 253.287 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.52 -0.33 -41.11 1 7 -1 99 270.269 4
Lo Low (pH 4.5-6) 0.52 -0.09 -16.75 2 7 0 101 271.277 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.52 -0.25 -38.1 1 7 -1 99 270.269 4
Lo Low (pH 4.5-6) 0.52 -0.01 -16.63 2 7 0 101 271.277 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 1.04 0.12 -40.7 1 7 -1 99 286.724 4
Lo Low (pH 4.5-6) 1.04 0.36 -16.1 2 7 0 101 287.732 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 1.04 0.2 -37.5 1 7 -1 99 286.724 4
Lo Low (pH 4.5-6) 1.04 0.44 -15.87 2 7 0 101 287.732 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.64 -0.63 -41.09 1 7 -1 99 288.259 4
Lo Low (pH 4.5-6) 0.64 -0.39 -12.86 2 7 0 101 289.267 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.64 -0.24 -40.34 1 7 -1 99 288.259 4
Lo Low (pH 4.5-6) 0.64 -0 -15.27 2 7 0 101 289.267 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.44 -1.1 -41.76 1 8 -1 108 282.305 5
Lo Low (pH 4.5-6) 0.44 -0.86 -15.56 2 8 0 110 283.313 5

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.44 -1.01 -38.42 1 8 -1 108 282.305 5
Lo Low (pH 4.5-6) 0.44 -0.77 -14.98 2 8 0 110 283.313 5

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.55 -0.33 -39.66 1 7 -1 99 270.269 4
Lo Low (pH 4.5-6) 0.55 -0.09 -15.14 2 7 0 101 271.277 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.55 -0.25 -36.26 1 7 -1 99 270.269 4
Lo Low (pH 4.5-6) 0.55 -0.01 -14.61 2 7 0 101 271.277 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 1.06 0.12 -39.45 1 7 -1 99 286.724 4
Lo Low (pH 4.5-6) 1.06 0.36 -14.68 2 7 0 101 287.732 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 1.06 0.2 -36.12 1 7 -1 99 286.724 4
Lo Low (pH 4.5-6) 1.06 0.44 -14.23 2 7 0 101 287.732 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.64 -0.27 -39.22 1 7 -1 99 288.259 4
Lo Low (pH 4.5-6) 0.64 -0.04 -17.24 2 7 0 101 289.267 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.64 -0.19 -36.85 1 7 -1 99 288.259 4
Lo Low (pH 4.5-6) 0.64 0.05 -17.21 2 7 0 101 289.267 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.38 -2.11 -38.98 1 8 -1 112 271.257 4
Lo Low (pH 4.5-6) -0.38 -2.12 -11.06 2 8 0 114 272.265 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.38 -2.05 -36.23 1 8 -1 112 271.257 4
Lo Low (pH 4.5-6) -0.38 -2.07 -10.45 2 8 0 114 272.265 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.64 -0.63 -42.13 1 7 -1 99 288.259 4
Lo Low (pH 4.5-6) 0.64 -0.39 -14.48 2 7 0 101 289.267 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.64 -0.24 -41.86 1 7 -1 99 288.259 4
Lo Low (pH 4.5-6) 0.64 0 -15.18 2 7 0 101 289.267 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -1.31 -4.03 -42.43 2 9 -1 128 242.244 4
Lo Low (pH 4.5-6) -1.31 -4.05 -14.51 3 9 0 129 243.252 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -1.31 -3.91 -40.05 2 9 -1 128 242.244 4
Lo Low (pH 4.5-6) -1.31 -3.92 -14.13 3 9 0 129 243.252 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.27 -0.22 -42.12 1 8 -1 102 273.342 4
Lo Low (pH 4.5-6) 0.27 0.02 -16.11 2 8 0 104 274.35 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) 0.27 -0.28 -36.34 1 8 -1 102 273.342 4
Lo Low (pH 4.5-6) 0.27 -0.04 -14.27 2 8 0 104 274.35 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.24 -1.16 -37.25 1 8 -1 102 259.315 4
Hi High (pH 8-9.5) -0.24 -1.32 -104.23 0 8 -2 104 258.307 4
Lo Low (pH 4.5-6) -0.24 -0.91 -12.82 2 8 0 104 260.323 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.24 -1.21 -37.25 1 8 -1 102 259.315 4
Hi High (pH 8-9.5) -0.24 -1.31 -104.19 0 8 -2 104 258.307 4
Lo Low (pH 4.5-6) -0.24 -0.97 -13.26 2 8 0 104 260.323 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.74 -1.94 -41.86 1 8 -1 102 245.288 4
Lo Low (pH 4.5-6) -0.74 -1.7 -15.48 2 8 0 104 246.296 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.74 -2.02 -37.05 1 8 -1 102 245.288 4
Lo Low (pH 4.5-6) -0.74 -1.78 -14.14 2 8 0 104 246.296 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.47 -1.8 -36.01 1 8 -1 102 247.304 5
Lo Low (pH 4.5-6) -0.47 -1.58 -13.45 2 8 0 104 248.312 5

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -0.47 -1.89 -36.22 1 8 -1 102 247.304 5
Lo Low (pH 4.5-6) -0.47 -1.65 -13.52 2 8 0 104 248.312 5

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -1.15 -3.05 -41.53 1 8 -1 102 219.25 4
Hi High (pH 8-9.5) -1.15 -3.31 -100.34 0 8 -2 104 218.242 4
Lo Low (pH 4.5-6) -1.15 -2.8 -15.52 2 8 0 104 220.258 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

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) -1.15 -3.15 -36.33 1 8 -1 102 219.25 4
Hi High (pH 8-9.5) -1.15 -3.3 -100.34 0 8 -2 104 218.242 4
Lo Low (pH 4.5-6) -1.15 -2.9 -14.2 2 8 0 104 220.258 4

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = yuchen2
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'yuchen2' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

Embed Link to Results