UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

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

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

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

480
480
896683
896683
1726987
1726987
1726989
1726989
3623563
3623563

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Popular Name: Dimelazine (INN) Dimelazine (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) 4.85 1.28 -35.75 1 2 1 9 311.474 2 ↓

Analogs

900569
900569

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Popular Name: Epicainide Epicainide

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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) 2.21 7.73 -39.54 3 4 1 54 339.459 6 ↓

Analogs

364
364
896958
896958
896968
896968
968301
968301
1693017
1693017

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Popular Name: Glycopyrrolate Glycopyrrolate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 0.59 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 0.59 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) -0.85 10.75 -34.79 1 4 1 47 318.437 5 ↓

Analogs

1999536
1999536
1999537
1999537
1999538
1999538

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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) -1.76 2.07 -36.62 1 4 1 46 332.445 5 ↓

Analogs

896958
896958
896968
896968
968301
968301
1693017
1693017
4213498
4213498

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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) -0.34 2.65 -34.46 1 4 1 46 332.464 5 ↓

Analogs

368
368
56445
56445
12405020
12405020
12416692
12416692
12503153
12503153

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Popular Name: Homatropine Hydrobromide Homatropine Hydrobromide

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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) 1.79 7.57 -37.55 2 4 1 51 276.356 4 ↓

Analogs

56445
56445
12405020
12405020
12416692
12416692
12503153
12503153
367
367

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Popular Name: Homatropine Methylbromide Homatropine Methylbromide

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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 9.21 -34.78 1 4 1 47 290.383 4 ↓

Analogs

2016043
2016043
34068428
34068428
34068429
34068429
39598130
39598130
39598132
39598132

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Popular Name: Inaperisone Hydrochloride Inaperisone 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) 3.55 2.49 -37.58 1 2 1 21 246.374 5 ↓

Analogs

4213597
4213597

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Popular Name: pride pride

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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) 3.42 0.7 -40.08 2 5 1 59 333.452 8 ↓

Analogs

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Popular Name: USAN) USAN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.75 0.54 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.75 0.54 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 3.75 0.54 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 3.75 0.54 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) 1.59 -0.69 -40.58 3 6 1 71 301.37 1 ↓

Analogs

1846131
1846131

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Popular Name: pride pride

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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) 1.88 3.05 -40.14 4 6 1 86 348.876 6 ↓
Hi High (pH 8-9.5) 1.88 0.93 -12.01 3 6 0 85 347.868 6 ↓

Analogs

3608747
3608747

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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) 3.80 0.07 -31.78 2 3 1 33 292.443 5 ↓

Analogs

896683
896683
1726987
1726987
1726989
1726989
3623563
3623563
4558923
4558923

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Popular Name: Methdilazine Methdilazine

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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) 4.61 11.38 -39.66 1 2 1 9 297.447 2 ↓

Analogs

4213949
4213949
5430638
5430638
6017787
6017787

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Popular Name: LS-139280 LS-139280

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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) -0.30 -4.82 -18.31 2 6 0 82 262.265 1 ↓

Analogs

2002432
2002432
2002433
2002433

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Popular Name: USAN) USAN)

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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) 1.35 4.65 -9.41 0 3 0 30 217.268 1 ↓

Analogs

154538
154538
154540
154540
4976243
4976243

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Popular Name: Oxaceprol Oxaceprol

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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) -3.03 0.5 -60.89 1 5 -1 81 172.16 1 ↓

Analogs

525860
525860
2034193
2034193
2040947
2040947
2040948
2040948
11616653
11616653

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Popular Name: BA-253 BA-253

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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 0.12 -33.81 1 5 1 59 332.42 6 ↓

Analogs

1999362
1999362
1999363
1999363
1999364
1999364

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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) -0.07 2.61 -33.97 1 4 1 46 346.491 6 ↓

Analogs

3881909
3881909
3881910
3881910
4817627
4817627
4817628
4817628
4817630
4817630

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Popular Name: (Z)-ethylidene-hydroxy-dimethyl-BLAHquinone (Z)-ethylidene-hydroxy-dimethyl-…

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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 0.88 -42.42 2 6 1 77 338.424 0 ↓

Analogs

2034814
2034814

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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) -1.39 2.73 -34.29 1 4 1 46 340.443 6 ↓

Analogs

2038694
2038694

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Popular Name: adol adol

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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) 3.07 0.49 -38.05 2 2 1 24 220.336 3 ↓

Analogs

1849892
1849892

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Popular Name: F-1983 F-1983

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 195 0.52 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.63 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1330 0.46 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 3770 0.42 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.59 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.57 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1790 0.45 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2780 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 21.4 0.60 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 195 0.52 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 21.4 0.60 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 195 0.52 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 3770 0.42 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 52 0.57 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 28.3 0.59 Functional ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 2780 0.43 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) 3.77 2.34 -33.34 1 2 1 21 246.374 5 ↓

Analogs

4098694
4098694
31861352
31861352

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Popular Name: [7-[2-(hydroxymethyl)but-2-enoyloxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] [7-[2-(hydroxymethyl)but-2-enoyl…

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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) 2.32 0.86 -41.61 2 6 1 77 338.424 8 ↓

Analogs

5819713
5819713
13454202
13454202
52252181
52252181

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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) 0.98 5 -30.36 0 3 1 26 310.502 8 ↓

Analogs

20229
20229
57008
57008
608049
608049
4214355
4214355
28001033
28001033

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Popular Name: Sulmepride Sulmepride

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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) 0.78 1.98 -47.34 4 7 1 103 328.414 5 ↓

Analogs

1692983
1692983

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Popular Name: TCMDC-131375 TCMDC-131375

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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) 2.70 1.04 -37.65 2 4 1 50 326.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) -1.43 4.74 -39.57 0 6 1 54 338.424 9 ↓

Analogs

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Popular Name: N-cyclopropyl-5-[(4-fluorobenzoyl)amino]-2-pyrrolidino-benzamide N-cyclopropyl-5-[(4-fluorobenzoy…

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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) 2.98 -1.65 -14.08 2 5 0 61 367.424 5 ↓

Analogs

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Popular Name: N-cyclopropyl-5-(p-anisoylamino)-2-pyrrolidino-benzamide N-cyclopropyl-5-(p-anisoylamino)…

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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) 2.88 -2.35 -15.13 2 6 0 70 379.46 6 ↓

Analogs

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Popular Name: 5-[(2-chlorobenzoyl)amino]-N-cyclopropyl-2-pyrrolidino-benzamide 5-[(2-chlorobenzoyl)amino]-N-cyc…

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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 -2.5 -15.8 2 5 0 61 383.879 5 ↓

Analogs

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Popular Name: N-cyclopropyl-5-[(2,4-dichlorobenzoyl)amino]-2-pyrrolidino-benzamide N-cyclopropyl-5-[(2,4-dichlorobe…

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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) 4.10 -2.65 -14.88 2 5 0 61 418.324 5 ↓

Analogs

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Popular Name: 5-[(4-chlorobenzoyl)amino]-N-cyclopropyl-2-pyrrolidino-benzamide 5-[(4-chlorobenzoyl)amino]-N-cyc…

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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) 3.50 -2.53 -13.61 2 5 0 61 383.879 5 ↓

Analogs

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Popular Name: N-cyclopropyl-5-[(3-nitrobenzoyl)amino]-2-pyrrolidino-benzamide N-cyclopropyl-5-[(3-nitrobenzoyl…

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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) 2.75 -1.86 -22.08 2 8 0 107 394.431 6 ↓

Analogs

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Popular Name: N-cyclopropyl-5-(p-toluoylamino)-2-pyrrolidino-benzamide N-cyclopropyl-5-(p-toluoylamino)…

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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) 3.27 -2.06 -13.94 2 5 0 61 363.461 5 ↓

Analogs

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Popular Name: 5-(3-cyclopentylpropanoylamino)-N-cyclopropyl-2-pyrrolidino-benzamide 5-(3-cyclopentylpropanoylamino)-…

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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) 3.43 10.41 -12.2 2 5 0 61 369.509 7 ↓

Analogs

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Popular Name: N-[3-(cyclopropylcarbamoyl)-4-pyrrolidino-phenyl]thiophene-2-carboxamide N-[3-(cyclopropylcarbamoyl)-4-py…

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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) 2.72 -3.34 -12.85 2 5 0 61 355.463 5 ↓

Analogs

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Popular Name: N-cyclopropyl-5-(o-toluoylamino)-2-pyrrolidino-benzamide N-cyclopropyl-5-(o-toluoylamino)…

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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) 3.22 -2.1 -13 2 5 0 61 363.461 5 ↓

Analogs

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Popular Name: N-cyclopropyl-2-pyrrolidino-5-[[2-(2-thienyl)acetyl]amino]benzamide N-cyclopropyl-2-pyrrolidino-5-[[…

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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) 2.81 -3.27 -16.03 2 5 0 61 369.49 6 ↓

Analogs

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Popular Name: N-cyclopropyl-5-[(2-phenoxyacetyl)amino]-2-pyrrolidino-benzamide N-cyclopropyl-5-[(2-phenoxyacety…

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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) 2.79 -2.38 -18.13 2 6 0 70 379.46 7 ↓

Analogs

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Popular Name: N-cyclopropyl-2-pyrrolidino-5-[[(3R)-3,5,5-trimethylhexanoyl]amino]benzamide N-cyclopropyl-2-pyrrolidino-5-[[…

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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) 4.10 -1.22 -12.71 2 5 0 61 385.552 8 ↓

Analogs

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Popular Name: N-cyclopropyl-2-pyrrolidino-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide N-cyclopropyl-2-pyrrolidino-5-[[…

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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) 4.10 -1.31 -12.81 2 5 0 61 385.552 8 ↓

Analogs

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Popular Name: 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-cyclopropyl-2-pyrrolidino-benzamide 5-[[2-(4-chlorophenoxy)acetyl]am…

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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) 3.47 -2.53 -18.12 2 6 0 70 413.905 7 ↓

Analogs

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Popular Name: N-cyclopropyl-5-(hydrocinnamoylamino)-2-pyrrolidino-benzamide N-cyclopropyl-5-(hydrocinnamoyla…

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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) 3.43 -2.3 -13.74 2 5 0 61 377.488 7 ↓

Analogs

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Popular Name: N-cyclopropyl-5-[(2,2-diphenylacetyl)amino]-2-pyrrolidino-benzamide N-cyclopropyl-5-[(2,2-diphenylac…

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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) 4.30 12.09 -17.14 2 5 0 61 439.559 7 ↓

Analogs

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Popular Name: 3,4-dichloro-N-[3-(cyclopropylcarbamoyl)-4-pyrrolidino-phenyl]benzamide 3,4-dichloro-N-[3-(cyclopropylca…

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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) 4.10 -2.66 -15.28 2 5 0 61 418.324 5 ↓

Parameters Provided:

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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 = 27 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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