UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-Allyl-2-methoxyphenoxy)-N,N-diethylacetamide; 2-Methoxy-4-allylphenoxyaceticic acid-N,N-diethylamide; 2-Methoxy-4-allylphenoxyessigsaeure-N,N-diaethylamid [German]; Acetamide, 2-(4-allyl-2-methoxyphenoxy)-N,N-diethyl-; Acetamidoeugenol; BRN 2472368 2-(4-Allyl-2-methoxyphenoxy)-N,N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 9 -14.93 0 4 0 39 277.364 8 ↓

Analogs

1841718
1841718

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Popular Name: Acifran Acifran

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HCAR2-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.55 Binding ≤ 10μM
HCAR3-1-E HM74 Nicotinic Acid GPCR (cluster #1 Of 1), Eukaryotic Eukaryotes 4200 0.47 Binding ≤ 10μM
HCAR2-3-E HM74 Nicotinic Acid GPCR (cluster #3 Of 3), Eukaryotic Eukaryotes 520 0.55 Functional ≤ 10μM
HCAR3-2-E HM74 Nicotinic Acid GPCR (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 500 0.55 Binding ≤ 1μM
HCAR3_HUMAN P49019 HM74 Nicotinic Acid GPCR, Human 3000 0.48 Binding ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1300 0.52 Binding ≤ 10μM
HCAR3_HUMAN P49019 HM74 Nicotinic Acid GPCR, Human 3000 0.48 Functional ≤ 10μM
HCAR2_HUMAN Q8TDS4 Nicotinic Acid Receptor 1, Human 1300 0.52 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 5.57 -41.98 0 4 -1 66 217.2 2 ↓

Analogs

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Popular Name: prim prim

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 -3.82 -11.37 4 7 0 99 303.366 5 ↓
Mid Mid (pH 6-8) 1.44 -3.62 -38.89 5 7 1 100 304.374 5 ↓
Mid Mid (pH 6-8) 1.44 -3.63 -39.25 5 7 1 100 304.374 5 ↓

Analogs

4611316
4611316

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Popular Name: Adrafinil Adrafinil

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 4.89 -24.55 2 4 0 66 289.356 5 ↓
Hi High (pH 8-9.5) 1.28 5.63 -61.69 1 4 -1 69 288.348 5 ↓

Analogs

8101172
8101172
8101173
8101173
8214788
8214788
8220548
8220548

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Popular Name: 6989-79-3; C09217; Isoajmaline 6989-79-3; C09217; Isoajmaline

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 1.66 -6.73 2 4 0 47 326.44 1 ↓
Mid Mid (pH 6-8) 2.56 4.33 -34.99 3 4 1 48 327.448 1 ↓

Analogs

4095934
4095934

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Popular Name: Albendazole oxide Albendazole oxide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 3.06 -23.33 2 6 0 87 281.337 4 ↓

Analogs

2013499
2013499
5459478
5459478
27877188
27877188

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Popular Name: Allylprodine Allylprodine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 4.02 -40.52 1 3 1 30 288.411 6 ↓

Analogs

1999253
1999253

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Popular Name: Alminoprofen Alminoprofen

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.21 0.47 -48.57 1 3 -1 52 218.276 5 ↓

Analogs

86599
86599

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Popular Name: Alprenolol Alprenolol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.66 Binding ≤ 10μM
ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
FDFT-4-E Squalene Synthetase (cluster #4 Of 4), Eukaryotic Eukaryotes 4200 0.42 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 1995 0.44 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 1.51 0.69 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 2.3 0.67 Binding ≤ 1μM
ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 2.98 0.66 Binding ≤ 1μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1.51 0.69 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 2.3 0.67 Binding ≤ 1μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 1.51 0.69 Binding ≤ 1μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 2.3 0.67 Binding ≤ 1μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 1.51 0.69 Binding ≤ 10μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 2.3 0.67 Binding ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1.51 0.69 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 2.3 0.67 Binding ≤ 10μM
ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 2.98 0.66 Binding ≤ 10μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 1.51 0.69 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 2.3 0.67 Binding ≤ 10μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 4200 0.42 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1995.26231 0.44 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 5.16 -40.25 3 3 1 46 250.362 8 ↓
Hi High (pH 8-9.5) 2.58 3.88 -5.22 2 3 0 41 249.354 8 ↓

Analogs

517126
517126
1574727
1574727
3873173
3873173
3873175
3873175
3881372
3881372

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Popular Name: Lycorine hydrochloride Lycorine hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.54 0.89 -42.24 3 5 1 63 288.323 0 ↓
Mid Mid (pH 6-8) 0.54 -1.82 -8.16 2 5 0 62 287.315 0 ↓

Analogs

16090786
16090786

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Popular Name: LS-47809 LS-47809

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 -1.91 -46.13 3 4 0 71 319.232 9 ↓

Analogs

4211922
4211922

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Popular Name: 2,3-Dihydro-6-amino-2-(2-chloroethyl)-4H-1,3-benzoxazin-4-one; 2-(beta-Chloroethyl)-2,3-dihydro-4-oxo-6-amino-1,3-benzoxazine; 2H-1,3-Benzoxazin-4(3H)-one, 6-amino-2-(2-chloroethyl)-; 4H-1,3-Benzoxazin-4-one, 2,3-dihydro-6-amino-2-(2-chloroethyl)-; 4H-1,3 2,3-Dihydro-6-amino-2-(2-chloroe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 -4.5 -10.37 3 4 0 64 226.663 2 ↓

Analogs

2020048
2020048

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Popular Name: AMINOPENTAMIDE SULFATE AMINOPENTAMIDE SULFATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 0.89 -37.97 3 3 1 47 297.422 6 ↓
Hi High (pH 8-9.5) 0.89 2.55 -38.03 3 1 1 28 110.18 0 ↓

Analogs

5211994
5211994

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Popular Name: Aminopropylon Aminopropylon

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.86 1.34 -47.14 2 6 1 60 303.386 4 ↓

Analogs

539
539
2003344
2003344
2003345
2003345
2003346
2003346

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Popular Name: terol terol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 -3.78 -36.44 5 3 1 62 209.313 5 ↓

Analogs

1842933
1842933

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Popular Name: INN INN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 1.56 -33.37 1 2 1 13 262.417 7 ↓

Analogs

164392
164392

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Popular Name: (S)-(+)-Mandelic acid (S)-(+)-Mandelic acid

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.37 3.51 -45.3 1 3 -1 60 151.141 2 ↓

Analogs

2034893
2034893

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Popular Name: Amylocaine Hydrochloride Amylocaine Hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.45 8.97 -38.55 1 3 1 31 236.335 6 ↓

Analogs

5353020
5353020

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Popular Name: olol olol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 -2.45 -46.93 4 6 1 88 333.408 8 ↓

Analogs

4211963
4211963
11616956
11616956
11616957
11616957

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Popular Name: 786-723 786-723

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 0.08 -40.41 3 3 1 39 311.449 4 ↓

Analogs

1844865
1844865

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Popular Name: RS-37326 RS-37326

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 0.86 -47.56 0 5 -1 71 284.291 4 ↓

Analogs

31828980
31828980

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Popular Name: benzoic acid, 4-[[[4-[[(1-phenylethyl)amino]carbonyl]phenyl]amino]carbonyl]-, methyl ester benzoic acid, 4-[[[4-[[(1-phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.15 10.09 -18.5 2 6 0 85 402.45 7 ↓

Analogs

1559439
1559439

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Popular Name: R-8193 R-8193

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 -1.57 -7.36 0 2 0 17 202.282 1 ↓

Analogs

5138895
5138895

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Popular Name: 2,3-Dimercaptopropyl-p-tolylsulfide; Antarsin; BRN 1949215; LS-147928; Mecaptid; Sulfide, 2,3-dimercaptopropyl p-tolyl 2,3-Dimercaptopropyl-p-tolylsulf…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.45 -0.45 -4.51 0 0 0 0 230.423 4 ↓
Hi High (pH 8-9.5) 3.45 -1.41 -40.76 0 0 -1 0 229.415 4 ↓
Hi High (pH 8-9.5) 3.45 -1.41 -41.83 0 0 -1 0 229.415 4 ↓

Analogs

57585
57585
5998580
5998580
14680042
14680042

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Popular Name: apiole apiole

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 3.78 -8.68 0 4 0 37 222.24 4 ↓

Analogs

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Popular Name: CGS-7525A CGS-7525A

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 -0.2 -40.49 1 3 1 12 254.357 0 ↓

Analogs

66314
66314
66315
66315
1999274
1999274

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Popular Name: DCF DCF

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 7.48 -35.28 2 3 1 34 233.335 3 ↓

Analogs

2383163
2383163
2506675
2506675
2584240
2584240
3606156
3606156
6018930
6018930

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Popular Name: Aristolochic acid Aristolochic acid

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.57 9.35 -66.96 0 8 -1 114 340.267 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aspirin Aspirin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 4500 0.58 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 2530 0.60 Binding ≤ 10μM
ITA2B-2-E Integrin Alpha-IIb (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.57 Functional ≤ 10μM
ITB3-2-E Integrin Beta-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.57 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 5000 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 300 0.70 Binding ≤ 1μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 350 0.70 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 300 0.70 Binding ≤ 10μM
PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 350 0.70 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 2400 0.61 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 2400 0.61 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 5000 0.57 Functional ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 5000 0.57 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 5000 0.57 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.43 6.59 -56.84 0 4 -1 66 179.151 3 ↓

Analogs

28101468
28101468

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Popular Name: 2-[4-(3-thienyl)phenyl]propanoic 2-[4-(3-thienyl)phenyl]propanoic

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 1.25 -48.65 0 2 -1 40 231.296 3 ↓

Analogs

56
56
57173
57173
526108
526108
2146111
2146111
12358661
12358661

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Popular Name: INN) INN)

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 0.37 -40.97 2 4 1 50 304.41 5 ↓

Analogs

12466871
12466871
12466998
12466998
16036549
16036549
44135881
44135881
55
55

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Popular Name: Hyoscyamine Hyoscyamine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 -0.01 -37.55 2 4 1 50 290.383 5 ↓

Analogs

85733
85733

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Popular Name: Baclofen Baclofen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 50 0.73 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.75 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.75 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
GBRB1-3-E GABA Receptor Beta-1 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 330 0.65 Binding ≤ 10μM
GBRB2-4-E GABA Receptor Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 330 0.65 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 330 0.65 Binding ≤ 10μM
Z104301-5-O GABA-A Receptor; Anion Channel (cluster #5 Of 8), Other Other 30 0.75 Binding ≤ 10μM
Z50512-6-O Cavia Porcellus (cluster #6 Of 7), Other Other 6400 0.52 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 330 0.65 Functional ≤ 10μM
Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 1800 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 50 0.73 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 330 0.65 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 330 0.65 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 330 0.65 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 30 0.75 Binding ≤ 1μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 140 0.69 Binding ≤ 1μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 15 0.78 Binding ≤ 1μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 140 0.69 Binding ≤ 1μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 15 0.78 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 50 0.73 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 330 0.65 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 330 0.65 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 330 0.65 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 30 0.75 Binding ≤ 10μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 15 0.78 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 140 0.69 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 140 0.69 Binding ≤ 10μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 15 0.78 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 6400 0.52 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 330 0.65 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.42 4.81 -48.33 3 3 0 68 213.664 4 ↓

Analogs

2007481
2007481

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Popular Name: Befunolol hydrochloride Befunolol hydrochloride

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 -1.86 -47.62 3 5 1 76 292.355 7 ↓

Analogs

4433
4433
11655
11655
11677542
11677542
33995813
33995813

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Popular Name: dimethylBLAHol dimethylBLAHol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 0.14 -42.51 2 3 1 33 296.39 0 ↓

Analogs

525467
525467
525925
525925
2019937
2019937
2019938
2019938
2115536
2115536

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Popular Name: Benaxibine Benaxibine

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.19 -4.3 -54.21 4 7 -1 122 268.245 3 ↓

Analogs

1999295
1999295

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Popular Name: INN INN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.85 6.89 -9.89 2 3 0 41 240.306 4 ↓

Analogs

1872015
1872015
33420303
33420303

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Popular Name: Benoxaprofen Benoxaprofen

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.53 -0.61 -46.43 0 4 -1 66 300.721 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benzarone Benzarone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S22AC_HUMAN Q96S37 Solute Carrier Family 22 Member 12, Human 2800 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 0.72 -9.64 1 3 0 50 266.296 3 ↓

Analogs

5438128
5438128

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Popular Name: PLIFENATE PLIFENATE

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.10 1.55 -4.97 0 2 0 26 336.429 4 ↓

Analogs

6096699
6096699

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Popular Name: Benzidol Benzidol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 -5.31 -12.11 2 5 0 67 298.342 6 ↓

Analogs

135987
135987
135989
135989
135992
135992
548099
548099
548101
548101

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Popular Name: Benzoclidine Benzoclidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 2600 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 2600 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 8.72 -36.25 1 3 1 31 232.303 3 ↓

Analogs

56684
56684
56685
56685
236100
236100
393162
393162
393403
393403

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Popular Name: Benzoin Benzoin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 7250 0.45 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 2670 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 7210 0.45 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 2220 0.49 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 6.57 -8.15 1 2 0 37 212.248 3 ↓

Analogs

1843001
1843001
2019505
2019505
2019507
2019507

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Popular Name: ium ium

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.66 2.85 -35.63 1 4 1 46 326.416 5 ↓

Analogs

396186
396186

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Popular Name: Benzyl dl-mandelate Benzyl dl-mandelate

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.58 7.58 -6.66 1 3 0 47 242.274 5 ↓

Analogs

338236
338236
389665
389665
1638183
1638183
2048952
2048952
3871709
3871709

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Popular Name: (2S,3R,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-9-methoxy-2-methylol-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c (2S,3R,4S,4aR,10bR)-3,4,8,10-tet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.90 -7.1 -12.49 5 9 0 146 328.273 2 ↓

Analogs

1846075
1846075
26014112
26014112
26014119
26014119

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Popular Name: profen profen

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 2.2 -48.15 0 4 -1 66 295.314 2 ↓

Analogs

5764638
5764638

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Popular Name: INN INN

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.26 4.01 -31.08 0 2 1 9 284.423 7 ↓

Analogs

6037202
6037202

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Popular Name: INN) INN)

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.83 -0.81 -45.8 0 3 -1 53 311.18 3 ↓

Analogs

402865
402865

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Popular Name: 4-Bromo-2,5-dimethoxyamphetamine 4-Bromo-2,5-dimethoxyamphetamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.77 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.77 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3340 0.51 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.50 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3340 0.51 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.50 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3340 0.51 Binding ≤ 10μM
5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.50 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 41 0.69 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 24 0.71 Binding ≤ 10μM
5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 63 0.67 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.68 Binding ≤ 10μM
5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 70 0.67 Binding ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.72 Functional ≤ 10μM
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.67 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 6.1 0.77 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1.9 0.81 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 145 0.64 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 145 0.64 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 145 0.64 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 5000 0.49 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 5000 0.49 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 5000 0.49 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 5000 0.49 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1.9 0.81 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 145 0.64 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 145 0.64 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 145 0.64 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 22 0.71 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 3.72 -40.05 3 3 1 46 275.166 4 ↓

Parameters Provided:

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

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