UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Marrubic Acid Marrubic Acid

Find On: PubMed — Wikipedia — Google

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) 2.99 6.62 -44.23 2 5 -1 94 349.447 4 ↓
Lo Low (pH 4.5-6) 2.99 5.16 -6.28 3 5 0 91 350.455 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lapachol, derivative of Lapachol, derivative of

Find On: PubMed — Wikipedia — Google

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) 3.87 8.32 -10.8 1 3 0 38 252.317 0 ↓
Mid Mid (pH 6-8) 3.87 8.78 -37.42 2 3 1 39 253.325 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mahanimbine, derivative of Mahanimbine, derivative of

Find On: PubMed — Wikipedia — Google

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) 7.22 13.94 -8.03 0 2 0 14 345.486 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mahanimbine, derivative of Mahanimbine, derivative of

Find On: PubMed — Wikipedia — Google

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) 7.22 13.92 -7.64 0 2 0 14 345.486 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Curcumin, derivative of Curcumin, derivative of

Find On: PubMed — Wikipedia — Google

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) 6.54 13.14 -15.8 0 6 0 63 449.547 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PSF-A PSF-A

Find On: PubMed — Wikipedia — Google

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) 1.35 8.78 -20.94 0 10 0 130 464.467 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PSF-A PSF-A

Find On: PubMed — Wikipedia — Google

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) 1.35 8.74 -21.73 0 10 0 130 464.467 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PSF-A PSF-A

Find On: PubMed — Wikipedia — Google

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) 1.35 8.63 -23.43 0 10 0 130 464.467 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Murrayafoline A, derivative of Murrayafoline A, derivative of

Find On: PubMed — Wikipedia — Google

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) 3.75 7.69 -10.26 0 3 0 31 239.274 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 6,7-dihydroxy-1a,8-dimethyl-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-carboxylate methyl 6,7-dihydroxy-1a,8-dimeth…

Find On: PubMed — Wikipedia — Google

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) -0.32 2.05 -10.92 2 7 0 106 326.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 6,7-dihydroxy-1a,8-dimethyl-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-carboxylate methyl 6,7-dihydroxy-1a,8-dimeth…

Find On: PubMed — Wikipedia — Google

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) -0.32 2.09 -10.72 2 7 0 106 326.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 6,7-dihydroxy-1a,8-dimethyl-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-carboxylate methyl 6,7-dihydroxy-1a,8-dimeth…

Find On: PubMed — Wikipedia — Google

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) -0.32 2 -18.84 2 7 0 106 326.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(aminocarbothioyl)hydrazono]lanosta-7,24-dien-26-oic acid 3-[(aminocarbothioyl)hydrazono]l…

Find On: PubMed — Wikipedia — Google

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) 7.57 15.99 -59.14 3 5 -1 91 526.811 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(aminocarbothioyl)hydrazono]lanosta-7,24-dien-26-oic acid 3-[(aminocarbothioyl)hydrazono]l…

Find On: PubMed — Wikipedia — Google

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) 7.57 15.96 -60.29 3 5 -1 91 526.811 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(aminocarbothioyl)hydrazono]lanosta-7,24-dien-26-oic acid 3-[(aminocarbothioyl)hydrazono]l…

Find On: PubMed — Wikipedia — Google

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) 7.57 16.04 -58.39 3 5 -1 91 526.811 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(aminocarbothioyl)hydrazono]lanosta-7,24-dien-26-oic acid 3-[(aminocarbothioyl)hydrazono]l…

Find On: PubMed — Wikipedia — Google

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) 7.57 16.06 -59.6 3 5 -1 91 526.811 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zeylanicine Zeylanicine

Find On: PubMed — Wikipedia — Google

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) 2.34 6.98 -12.82 0 6 0 78 318.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zeylanicine Zeylanicine

Find On: PubMed — Wikipedia — Google

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) 2.34 7.09 -21.9 0 6 0 78 318.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zeylanicine Zeylanicine

Find On: PubMed — Wikipedia — Google

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) 2.34 7.16 -11.72 0 6 0 78 318.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zeylanicine Zeylanicine

Find On: PubMed — Wikipedia — Google

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) 2.34 7.25 -22.58 0 6 0 78 318.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Masticadienoic acid, derivative of Masticadienoic acid, derivative of

Find On: PubMed — Wikipedia — Google

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) 7.68 13.91 -53.37 1 4 -1 73 468.702 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Masticadienoic acid, derivative of Masticadienoic acid, derivative of

Find On: PubMed — Wikipedia — Google

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) 7.68 13.9 -53.84 1 4 -1 73 468.702 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Masticadienoic acid, derivative of Masticadienoic acid, derivative of

Find On: PubMed — Wikipedia — Google

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) 7.68 13.86 -53.51 1 4 -1 73 468.702 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Masticadienoic acid, derivative of Masticadienoic acid, derivative of

Find On: PubMed — Wikipedia — Google

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) 7.68 13.84 -55.22 1 4 -1 73 468.702 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lawinal Lawinal

Find On: PubMed — Wikipedia — Google

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) 2.74 6.78 -56.39 1 5 -1 87 297.286 2 ↓
Hi High (pH 8-9.5) 2.74 7.4 -114.94 0 5 -2 89 296.278 2 ↓
Mid Mid (pH 6-8) 2.74 6.08 -13.95 2 5 0 84 298.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lawinal Lawinal

Find On: PubMed — Wikipedia — Google

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) 2.74 6.77 -56.5 1 5 -1 87 297.286 2 ↓
Hi High (pH 8-9.5) 2.74 7.39 -114.96 0 5 -2 89 296.278 2 ↓
Mid Mid (pH 6-8) 2.74 6.07 -14 2 5 0 84 298.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Clausenin Clausenin

Find On: PubMed — Wikipedia — Google

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) 2.15 6.51 -42.25 0 5 -1 80 259.237 0 ↓
Mid Mid (pH 6-8) 2.15 5.68 -16.31 1 5 0 77 260.245 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,10-Aromadendranediol, derivative of 4,10-Aromadendranediol, derivati…

Find On: PubMed — Wikipedia — Google

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) 2.50 4.8 -5.44 1 2 0 37 222.328 0 ↓

Analogs

4104696
4104696
4104697
4104697

Draw Identity 99% 90% 80% 70%

Popular Name: 10(14)-Aromadendrene-4,8-diol, derivative of 10(14)-Aromadendrene-4,8-diol, d…

Find On: PubMed — Wikipedia — Google

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) 2.50 5.03 -6.95 1 2 0 37 222.328 0 ↓

Analogs

4104697
4104697
4104698
4104698
4104699
4104699

Draw Identity 99% 90% 80% 70%

Popular Name: 10(14)-Aromadendrene-4,8-diol, derivative of 10(14)-Aromadendrene-4,8-diol, d…

Find On: PubMed — Wikipedia — Google

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) 2.50 5.11 -5.66 1 2 0 37 222.328 0 ↓

Analogs

4104693
4104693
4104694
4104694
4104695
4104695
4104719
4104719
4104720
4104720

Draw Identity 99% 90% 80% 70%

Popular Name: Alloaromandendrane-4alpha,10beta-diol Alloaromandendrane-4alpha,10beta…

Find On: PubMed — Wikipedia — Google

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) 3.13 2.84 -4.44 2 2 0 40 238.371 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cholest-5-en-3-ol cholest-5-en-3-ol

Find On: PubMed — Wikipedia — Google

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) 7.62 12.59 -1.48 1 1 0 20 386.664 5 ↓

Analogs

1319141
1319141
4164459
4164459

Draw Identity 99% 90% 80% 70%

Popular Name: Strychnine Strychnine

Find On: PubMed — Wikipedia — Google

Vendors

And 27 More

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) 1.84 8.17 -53.77 1 4 1 34 335.427 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-Dimethoxybenzoic acid 3,4-Dimethoxybenzoic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 49 More

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) 1.50 4.26 -48.19 0 4 -1 59 181.167 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Corypalline Corypalline

Find On: PubMed — Wikipedia — Google

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) 1.05 3.98 -41.48 2 3 1 34 194.254 1 ↓

Analogs

607997
607997
640247
640247
689672
689672
19908782
19908782

Draw Identity 99% 90% 80% 70%

Popular Name: Spinosine Spinosine

Find On: PubMed — Wikipedia — Google

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) 1.94 -2.05 -49.98 3 5 1 63 328.388 2 ↓

Analogs

607997
607997
640247
640247
689672
689672
19908782
19908782

Draw Identity 99% 90% 80% 70%

Popular Name: Spinosine Spinosine

Find On: PubMed — Wikipedia — Google

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) 1.94 -2.05 -50.1 3 5 1 63 328.388 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dehydrosalsolidine, derivative of Dehydrosalsolidine, derivative of

Find On: PubMed — Wikipedia — Google

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) 1.49 0.75 -18.02 0 4 0 47 283.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-O-Methylgalactose, derivative of 4-O-Methylgalactose, derivative of

Find On: PubMed — Wikipedia — Google

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) -3.36 -13.77 -45.97 3 8 -1 136 257.24 3 ↓

Analogs

4104912
4104912

Draw Identity 99% 90% 80% 70%

Popular Name: Venalstonine Venalstonine

Find On: PubMed — Wikipedia — Google

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) 3.07 8.81 -36.4 2 4 1 43 337.443 2 ↓

Analogs

5275238
5275238
5275278
5275278
5276065
5276065

Draw Identity 99% 90% 80% 70%

Popular Name: Cholic acid, derivative of Cholic acid, derivative of

Find On: PubMed — Wikipedia — Google

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) 3.85 1.1 -56.37 1 6 -1 103 447.592 6 ↓

Analogs

625001
625001
4293054
4293054
4293055
4293055

Draw Identity 99% 90% 80% 70%

Popular Name: Cholic acid, derivative of Cholic acid, derivative of

Find On: PubMed — Wikipedia — Google

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) 3.85 9.52 -61.9 1 6 -1 104 447.592 6 ↓
Lo Low (pH 4.5-6) 3.85 8.4 -19.44 2 6 0 101 448.6 6 ↓

Analogs

5339146
5339146
5339148
5339148
5339149
5339149
5339151
5339151
5339153
5339153

Draw Identity 99% 90% 80% 70%

Popular Name: 3,7-Dihydroxycholan-24-oic acid, Derivative of 3,7-Dihydroxycholan-24-oic acid,…

Find On: PubMed — Wikipedia — Google

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) 4.95 1.14 -52.24 1 5 -1 86 433.609 6 ↓

Analogs

642012
642012
4293066
4293066
4293067
4293067

Draw Identity 99% 90% 80% 70%

Popular Name: 3,7-Dihydroxycholan-24-oic acid, Derivative of 3,7-Dihydroxycholan-24-oic acid,…

Find On: PubMed — Wikipedia — Google

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) 4.95 10.31 -52.16 1 5 -1 87 433.609 6 ↓
Lo Low (pH 4.5-6) 4.95 9.19 -12.66 2 5 0 84 434.617 6 ↓

Analogs

4104894
4104894

Draw Identity 99% 90% 80% 70%

Popular Name: 3,21-Dihydroxypregnan-20-one, Derivative of 3,21-Dihydroxypregnan-20-one, De…

Find On: PubMed — Wikipedia — Google

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) 4.85 2.89 -52.25 0 4 -1 66 375.529 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,21-Dihydroxypregnan-20-one, Derivative of 3,21-Dihydroxypregnan-20-one, De…

Find On: PubMed — Wikipedia — Google

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) 4.15 -0.86 -48.76 1 3 -1 60 333.492 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(diethylamino)ethyl]-3-(3,4,5-trimethoxybenzyl)quinoxalin-2(1H)-one 1-[2-(diethylamino)ethyl]-3-(3,4…

Find On: PubMed — Wikipedia — Google

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) 3.86 2.53 -47.92 1 7 1 67 426.537 10 ↓

Analogs

4104880
4104880
4104881
4104881
4104882
4104882

Draw Identity 99% 90% 80% 70%

Popular Name: 21-diazo-20-oxopregn-5-en-3-yl acetate 21-diazo-20-oxopregn-5-en-3-yl a…

Find On: PubMed — Wikipedia — Google

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) 4.03 4.19 -11.59 0 5 0 80 384.52 4 ↓

Analogs

4104883
4104883
4104880
4104880
4104881
4104881

Draw Identity 99% 90% 80% 70%

Popular Name: 21-diazo-20-oxopregn-5-en-3-yl acetate 21-diazo-20-oxopregn-5-en-3-yl a…

Find On: PubMed — Wikipedia — Google

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) 4.03 4.29 -11.66 0 5 0 80 384.52 4 ↓

Analogs

4104882
4104882
4104883
4104883
4104880
4104880

Draw Identity 99% 90% 80% 70%

Popular Name: 21-diazo-20-oxopregn-5-en-3-yl acetate 21-diazo-20-oxopregn-5-en-3-yl a…

Find On: PubMed — Wikipedia — Google

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) 4.03 4.06 -12.38 0 5 0 80 384.52 4 ↓

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = specsnp
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 'specsnp' 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

//zinc12.docking.org/results/combination?catalog.name=specsnp&filter.purchasability=purchasable

Embed Link to Results