UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

896455
896455

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Popular Name: Brompheniramine Maleate Brompheniramine Maleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 891 0.45 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.39 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 891.250938 0.45 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 891.250938 0.45 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 4700 0.39 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 794.328235 0.45 Functional ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 300 0.48 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) 3.44 9.9 -40.9 1 2 1 17 320.254 5 ↓

Analogs

2043
2043
1675083
1675083
5930235
5930235

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Popular Name: Carbinoxamine maleate Carbinoxamine maleate

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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) 3.01 9.21 -38.7 1 3 1 27 291.802 6 ↓

Analogs

2041666
2041666

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Popular Name: 6-Quinolinol, 8-((3-(dimethylamino)-1-methylpropyl)amino)-; 8-(3-Dimethylamino-1-methylpropylamino)-6-quinolinol; BRN 0215063; Certuna; Cilional; LS-142539; Oprochin; SN 191; Sele 6-Quinolinol, 8-((3-(dimethylami…

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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 -1.64 -38.72 3 4 1 49 260.361 5 ↓

Analogs

1576406
1576406

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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) 2.57 4.69 -10.97 3 6 0 92 336.775 7 ↓

Analogs

4212654
4212654

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Popular Name: SCH-12169 SCH-12169

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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 10.89 -33.55 1 2 1 17 301.841 3 ↓
Lo Low (pH 4.5-6) 3.80 11.17 -100.52 2 2 2 19 302.849 3 ↓

Analogs

11616987
11616987

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Popular Name: SCH-12650 SCH-12650

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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) 1.38 -4.85 -26.78 3 4 1 59 288.758 3 ↓

Analogs

220
220
7998002
7998002
7998025
7998025

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Popular Name: (5-ethylquinuclidin-2-yl)-(6-methoxy-4-quinolyl)-methanol (5-ethylquinuclidin-2-yl)-(6-met…

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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 6.44 -40.52 2 4 1 47 327.448 4 ↓

Analogs

56607
56607
156021
156021
156023
156023
389626
389626
1317949
1317949

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Popular Name: (5-ethylquinuclidin-2-yl)-(6-methoxy-4-quinolyl)-methanol (5-ethylquinuclidin-2-yl)-(6-met…

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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 -1.75 -41.23 2 4 1 46 327.448 4 ↓

Analogs

11616995
11616995

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Popular Name: LY-108380 LY-108380

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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) 0.88 0.05 -40.42 1 4 1 35 223.296 3 ↓

Analogs

7997952
7997952

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Popular Name: Doxylamine Succinate Doxylamine Succinate

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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) 2.16 9.1 -35.1 1 3 1 27 271.384 6 ↓

Analogs

14684175
14684175
14684176
14684176
14684177
14684177

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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) -1.84 -2.46 -45.01 2 7 -1 119 226.164 5 ↓

Analogs

1851415
1851415

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Popular Name: Ibuprofen piconol Ibuprofen piconol

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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) 3.86 11.28 -8.36 0 3 0 39 297.398 7 ↓
Lo Low (pH 4.5-6) 3.86 3.04 -34.47 1 3 1 40 298.406 7 ↓

Analogs

37868619
37868619

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Popular Name: Isothipendyl Isothipendyl

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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 1.61 -39.61 1 3 1 22 286.424 3 ↓

Analogs

1846399
1846399

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Popular Name: azepam azepam

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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) 2.64 -5.55 -10.06 2 5 0 74 322.151 1 ↓

Analogs

26736275
26736275

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Popular Name: Lucartamide (INN) Lucartamide (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) 2.02 6.05 -42.97 0 2 -1 25 251.4 2 ↓
Mid Mid (pH 6-8) 2.02 6.73 -14.46 1 2 0 27 252.408 2 ↓
Mid Mid (pH 6-8) 2.02 6.21 -7.72 1 2 0 27 252.408 2 ↓

Analogs

13282578
13282578

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Popular Name: DG-5128 DG-5128

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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) 2.17 -2.26 -30.71 2 3 1 38 252.341 4 ↓

Analogs

13209522
13209522
39220634
39220634

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Popular Name: Miroprofen Miroprofen

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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) 3.20 1.66 -55.07 0 4 -1 57 265.292 3 ↓

Analogs

19702119
19702119
21981250
21981250

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Popular Name: methylBLAH methylBLAH

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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) 2.71 -0.77 -94.73 2 3 2 21 267.376 0 ↓

Analogs

1843012
1843012

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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) 3.92 2.12 -5.74 0 3 0 39 289.762 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: metacin metacin

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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) 2.07 1.56 -57.06 0 6 -1 84 323.328 4 ↓

Analogs

4626674
4626674
9084028
9084028

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Popular Name: Nexium hydrate Nexium hydrate

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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) 2.38 -3.53 -12.22 1 5 0 67 315.398 4 ↓

Analogs

4626676
4626676

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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) -0.71 -1.67 -15.18 0 3 0 47 183.232 3 ↓

Analogs

1684590
1684590

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Popular Name: LS-96450; N-(alpha-Methylphenethyl)nicotinamide phosphate (1:2); Nicotinamide, N-(alpha-methylphenethyl)-, phosphate (1:2); Phenatin; Phenatine diphosphate LS-96450; N-(alpha-Methylpheneth…

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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) 2.03 -0.15 -9.66 1 3 0 41 240.306 4 ↓

Analogs

508068
508068

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Popular Name: Pheniramine maleate Pheniramine maleate

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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) 2.63 9.27 -38.74 1 2 1 17 241.358 5 ↓

Analogs

22910917
22910917
39111074
39111074
39111075
39111075

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Popular Name: BAN BAN

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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) 1.71 4.1 -30.4 3 3 1 46 215.276 4 ↓

Analogs

26732916
26732916

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Popular Name: RP-40749 RP-40749

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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) 1.97 5.55 -42.41 0 2 -1 25 237.373 2 ↓
Mid Mid (pH 6-8) 1.97 6.25 -13.49 1 2 0 27 238.381 2 ↓
Mid Mid (pH 6-8) 1.97 5.64 -7.99 1 2 0 27 238.381 2 ↓

Analogs

1846243
1846243

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Popular Name: MI) MI)

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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) 4.65 1.5 -16.85 1 4 0 59 344.414 5 ↓
Lo Low (pH 4.5-6) 4.65 1.15 -33.94 2 4 1 60 345.422 5 ↓

Analogs

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Popular Name: Pimetremide (INN) Pimetremide (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) 1.26 -1.7 -11.07 1 4 0 53 270.332 5 ↓

Analogs

897261
897261

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Popular Name: Maxair Maxair

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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) 0.45 -3.63 -38.01 5 5 1 90 241.311 5 ↓
Mid Mid (pH 6-8) 0.45 -2.87 -57.68 4 5 0 93 240.303 5 ↓
Lo Low (pH 4.5-6) 0.45 -2.81 -93.53 6 5 2 91 242.319 5 ↓

Analogs

3959
3959

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Popular Name: BW-301U BW-301U

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 38 0.43 Binding ≤ 10μM
O30463-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 1 0.53 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.43 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 2 0.51 Binding ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 20 0.45 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 68 0.42 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 21 0.45 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 55 0.42 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 48 0.43 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 30 0.44 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 24 0.44 Functional ≤ 10μM
Z80815-1-O D54 Cell Line (cluster #1 Of 1), Other Other 230 0.39 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 260 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 1 0.53 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 10 0.47 Binding ≤ 1μM
DYR_CANAX P22906 Dihydrofolate Reductase, Canax 1.9 0.51 Binding ≤ 1μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 0.143 0.57 Binding ≤ 1μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 11 0.46 Binding ≤ 1μM
DYR_YEAST P07807 Dihydrofolate Reductase, Yeast 31 0.44 Binding ≤ 1μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 1.5 0.51 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.1 0.58 Binding ≤ 1μM
O30463_MYCAV O30463 Dihydrofolate Reductase, Mycav 0.61 0.54 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 1 0.53 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 10 0.47 Binding ≤ 10μM
DYR_CANAX P22906 Dihydrofolate Reductase, Canax 1.9 0.51 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 0.143 0.57 Binding ≤ 10μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 11 0.46 Binding ≤ 10μM
DYR_YEAST P07807 Dihydrofolate Reductase, Yeast 31 0.44 Binding ≤ 10μM
DYR_LACCA P00381 Dihydrofolate Reductase, Lacca 1.5 0.51 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.1 0.58 Binding ≤ 10μM
O30463_MYCAV O30463 Dihydrofolate Reductase, Mycav 0.61 0.54 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 24 0.44 Functional ≤ 10μM
Z80815 Z80815 D54 Cell Line 230 0.39 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 68 0.42 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 260 0.38 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 21 0.45 Functional ≤ 10μM
Z50339 Z50339 Pneumocystis Carinii 0.1 0.58 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 0.1 0.58 Functional ≤ 10μM
Z80563 Z80563 U-373 MG ( Glioblastoma Cells) 55 0.42 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 48 0.43 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 30 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) 2.41 -3.63 -16.02 4 7 0 109 325.372 4 ↓
Mid Mid (pH 6-8) 2.41 -3.41 -41.04 5 7 1 110 326.38 4 ↓
Mid Mid (pH 6-8) 2.41 -3.4 -28.87 5 7 1 110 326.38 4 ↓

Analogs

3831354
3831354

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Popular Name: Pranoprofen Pranoprofen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 390 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 390 0.47 Binding ≤ 1μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 390 0.47 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3100 0.41 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) 3.09 6.57 -50.99 0 4 -1 62 254.265 2 ↓

Analogs

5141713
5141713

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Popular Name: Propizepine Propizepine

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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) 2.35 0.63 -29.22 2 5 1 55 297.382 3 ↓

Analogs

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Popular Name: Pytamine (INN) Pytamine (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) 4.07 2.6 -38.86 1 3 1 26 313.465 8 ↓

Analogs

13232475
13232475

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Popular Name: Quinacainol Quinacainol

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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) 4.46 -2.42 -45.2 3 3 1 49 327.492 5 ↓

Analogs

402416
402416
403582
403582
896228
896228
968238
968238
1280206
1280206

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Popular Name: (6-methoxy-4-quinolyl)-(5-vinylquinuclidin-2-yl)-methanol (6-methoxy-4-quinolyl)-(5-vinylq…

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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) 3.06 6.29 -42.02 2 4 1 47 325.432 4 ↓
Lo Low (pH 4.5-6) 3.06 6.72 -92.33 3 4 2 48 326.44 4 ↓

Analogs

1582760
1582760

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Popular Name: CP-10303-8 CP-10303-8

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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) 1.58 0.95 -50.11 4 4 1 70 247.318 4 ↓
Hi High (pH 8-9.5) 1.58 -0.33 -9.25 3 4 0 65 246.31 4 ↓
Hi High (pH 8-9.5) 1.58 1.71 -76.97 3 4 0 73 246.31 4 ↓

Analogs

1842747
1842747

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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) 5.12 10.32 -18 0 3 0 31 329.361 5 ↓

Analogs

2021079
2021079
26280628
26280628
26280632
26280632
26287803
26287803
26287808
26287808

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Popular Name: astine astine

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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) 1.25 -2.35 -51.16 1 4 1 30 266.39 3 ↓
Lo Low (pH 4.5-6) 1.25 -1.68 -116.03 2 4 2 31 267.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sanguinarine Sanguinarine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.31 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) 0.80 8.33 -30.58 0 5 1 41 332.335 0 ↓

Analogs

2041299
2041299

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Popular Name: Thurfyl Nicotinate (BAN) Thurfyl Nicotinate (BAN)

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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) 0.91 0.04 -7.73 0 4 0 48 207.229 4 ↓

Analogs

4626699
4626699

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Popular Name: H 83/69 H 83/69

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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) 1.18 -4.5 -15.96 1 4 0 58 257.318 3 ↓

Analogs

35899912
35899912
40950313
40950313

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Popular Name: GTS-21 GTS-21

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 220 0.41 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 84 0.43 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10000 0.30 Functional ≤ 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 130 0.42 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 158 0.41 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.40 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 130 0.42 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 158 0.41 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 250 0.40 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 10000 0.30 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) 3.16 -1.23 -8.69 0 4 0 43 308.381 4 ↓

Analogs

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Popular Name: 5-benzamido-N-(3-pyridylmethyl)-2-pyrrolidino-benzamide 5-benzamido-N-(3-pyridylmethyl)-…

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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) 2.62 8.51 -14.6 2 6 0 74 400.482 6 ↓

Analogs

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Popular Name: 5-(p-anisoylamino)-N-(3-pyridylmethyl)-2-pyrrolidino-benzamide 5-(p-anisoylamino)-N-(3-pyridylm…

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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) 2.67 8.99 -14.28 2 7 0 84 430.508 7 ↓

Analogs

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Popular Name: 5-(o-toluoylamino)-N-(3-pyridylmethyl)-2-pyrrolidino-benzamide 5-(o-toluoylamino)-N-(3-pyridylm…

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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) 3.02 -2.5 -13.62 2 6 0 74 414.509 6 ↓
Lo Low (pH 4.5-6) 3.02 -2.39 -48.6 3 6 1 75 415.517 6 ↓

Analogs

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Popular Name: N-(3-pyridylmethyl)-2-pyrrolidino-5-[[2-(2-thienyl)acetyl]amino]benzamide N-(3-pyridylmethyl)-2-pyrrolidin…

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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) 2.61 -3.63 -16.52 2 6 0 74 420.538 7 ↓
Lo Low (pH 4.5-6) 2.61 -3.52 -51.61 3 6 1 75 421.546 7 ↓

Analogs

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

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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) 2.59 8.96 -22.06 2 7 0 84 430.508 8 ↓
Lo Low (pH 4.5-6) 2.59 9.4 -61.07 3 7 1 85 431.516 8 ↓

Analogs

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Popular Name: 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(3-pyridylmethyl)-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) 3.26 -2.91 -18.43 2 7 0 83 464.953 8 ↓
Lo Low (pH 4.5-6) 3.26 -2.8 -54.63 3 7 1 84 465.961 8 ↓

Analogs

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Popular Name: 5-(hydrocinnamoylamino)-N-(3-pyridylmethyl)-2-pyrrolidino-benzamide 5-(hydrocinnamoylamino)-N-(3-pyr…

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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) 3.23 9.93 -17.41 2 6 0 74 428.536 8 ↓
Lo Low (pH 4.5-6) 3.23 10.37 -55.01 3 6 1 76 429.544 8 ↓

Analogs

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

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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) 2.73 -2.08 -18.41 2 6 0 74 418.472 6 ↓
Lo Low (pH 4.5-6) 2.73 -1.97 -54.8 3 6 1 75 419.48 6 ↓

Parameters Provided:

ring.id = 83
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 = 83 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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