UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5318446
5318446
5318461
5318461

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Popular Name: Mesoridazine besylate Mesoridazine besylate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 6490 0.28 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) 4.09 11.14 -42.01 1 3 1 26 387.594 4 ↓

Analogs

5318446
5318446
5318461
5318461

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Popular Name: Mesoridazine besylate Mesoridazine besylate

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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 64 0.39 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.42 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 704 0.33 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 317 0.35 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.38 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 6490 0.28 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.34 Functional ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 837 0.33 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) 4.09 -1.36 -63.38 1 3 1 26 387.594 4 ↓

Analogs

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Popular Name: HYDROXYFASUDIL HYDROXYFASUDIL

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCL2-1-E C-C Motif Chemokine 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6918 0.34 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 7943 0.34 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 759 0.41 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 575 0.42 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) 0.33 2.25 -60.06 3 6 1 87 308.383 2 ↓
Hi High (pH 8-9.5) 0.33 1.07 -15.69 2 6 0 82 307.375 2 ↓

Analogs

1530601
1530601

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Popular Name: Clomiphene citrate Clomiphene citrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 182 0.33 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 2 0.42 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) 6.53 16.33 -34.91 1 2 1 14 406.977 9 ↓
Hi High (pH 8-9.5) 6.53 13.83 -5.01 0 2 0 12 405.969 9 ↓

Analogs

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Popular Name: N-{4-[4-(2-methoxyphenyl)piperazino]butyl}-4-methylbenzenesulfonamide N-{4-[4-(2-methoxyphenyl)piperaz…

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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 1 0.43 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 490 0.30 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.35 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 30 0.36 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 12 0.38 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 200 0.32 Binding ≤ 10μM
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.37 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 6 0.40 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) 3.62 8.76 -45.35 2 6 1 63 418.583 9 ↓
Mid Mid (pH 6-8) 3.62 6.54 -11.7 1 6 0 62 417.575 9 ↓

Analogs

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Popular Name: Amsacrine Amsacrine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 210 0.33 Binding ≤ 10μM
S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 9940 0.25 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.31 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 6400 0.26 ADME/T ≤ 10μM
CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.26 ADME/T ≤ 10μM
Z103205-3-O A431 (cluster #3 Of 4), Other Other 5890 0.26 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 600 0.31 Functional ≤ 10μM
Z50460-4-O Leishmania Major (cluster #4 Of 4), Other Other 1500 0.29 Functional ≤ 10μM
Z80064-8-O CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other Other 139 0.34 Functional ≤ 10μM
Z80084-1-O CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 520 0.31 Functional ≤ 10μM
Z80085-1-O CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 1910 0.29 Functional ≤ 10μM
Z80089-1-O CHO-AA8 (cluster #1 Of 2), Other Other 1 0.45 Functional ≤ 10μM
Z80115-1-O DC3F (cluster #1 Of 1), Other Other 4 0.42 Functional ≤ 10μM
Z80117-2-O DC3F/AD-II (cluster #2 Of 2), Other Other 47 0.37 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 120 0.35 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 6 0.41 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 559 0.31 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 23 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.37 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 75 0.36 Functional ≤ 10μM
Z80227-2-O MCF7-ADR (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 1165 0.30 Functional ≤ 10μM
Z80244-7-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #7 Of 7), Other Other 490 0.32 Functional ≤ 10μM
Z80322-1-O NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other Other 150 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 890 0.30 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 60 0.36 Functional ≤ 10μM
Z80601-1-O XRS6 (cluster #1 Of 1), Other Other 240 0.33 Functional ≤ 10μM
Z80608-4-O ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other Other 180 0.34 Functional ≤ 10μM
Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 4310 0.27 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3520 0.27 Functional ≤ 10μM
Z80712-7-O T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other Other 220 0.33 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 1485 0.29 Functional ≤ 10μM
Z80846-2-O F460pv8/eto Cell Line (cluster #2 Of 2), Other Other 40 0.37 Functional ≤ 10μM
Z80889-2-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 210 0.33 Functional ≤ 10μM
Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 700 0.31 Functional ≤ 10μM
Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 60 0.36 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 100 0.35 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 80 0.35 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 12 0.40 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 12 0.40 Functional ≤ 10μM
Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 12 0.40 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 901 0.30 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 9500 0.25 Functional ≤ 10μM
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 140 0.34 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1010 0.30 Functional ≤ 10μM
Z81284-2-O NCI-H647 (cluster #2 Of 2), Other Other 70 0.36 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) 4.91 6.33 -44.52 2 6 0 84 393.468 5 ↓
Hi High (pH 8-9.5) 4.91 5.83 -16.62 2 6 0 80 393.468 5 ↓
Hi High (pH 8-9.5) 4.91 5.94 -47.33 1 6 -1 82 392.46 5 ↓

Analogs

34664233
34664233
34664467
34664467
34664623
34664623
34664636
34664636
34664638
34664638

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Popular Name: 1-[2-(3-chloro-4-fluoro-phenoxy)-5-fluoro-phenyl]-N-methyl-methanamine 1-[2-(3-chloro-4-fluoro-phenoxy)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 575 0.46 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 8290 0.37 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 38 0.55 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) 4.11 7.97 -43.66 2 2 1 26 284.713 4 ↓
Hi High (pH 8-9.5) 4.11 6.51 -3.68 1 2 0 21 283.705 4 ↓

Analogs

34664749
34664749
34666135
34666135
34666136
34666136
36750022
36750022
36750096
36750096

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Popular Name: 1-[2-(4-chloro-3-fluoro-phenoxy)-5-fluoro-phenyl]-N-methyl-methanamine 1-[2-(4-chloro-3-fluoro-phenoxy)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2010 0.42 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 4670 0.39 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 19 0.57 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) 4.11 7.86 -41.92 2 2 1 26 284.713 4 ↓
Hi High (pH 8-9.5) 4.11 6.33 -4 1 2 0 21 283.705 4 ↓

Analogs

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Popular Name: N,N-DIMETHYL-2-[4- PHENOXY]BENZYLAMINEHYDROCHLORIDE N,N-DIMETHYL-2-[4- PHENOXY]BENZY…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 458 0.47 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.66 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) 3.88 10.39 -33.75 1 2 1 14 274.409 5 ↓

Analogs

1530697
1530697

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Popular Name: Thioridazine Hydrochloride Thioridazine Hydrochloride

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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 8700 0.28 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.39 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 95 0.39 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.42 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.34 Functional ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
PDR5-1-F Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal Fungi 1300 0.33 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 2 0.49 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 65 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 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) 5.68 13.58 -41.39 1 2 1 9 371.595 4 ↓

Analogs

1530695
1530695

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Popular Name: Thioridazine Hydrochloride Thioridazine Hydrochloride

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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 8700 0.28 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.39 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 95 0.39 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.42 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.34 Functional ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
PDR5-1-F Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal Fungi 1300 0.33 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 2 0.49 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 65 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 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) 5.68 13.57 -40.62 1 2 1 9 371.595 4 ↓

Analogs

34664233
34664233
34664467
34664467
34664623
34664623
36750131
36750131

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(3,4-dichlorophenoxy)-5-fluoro-phenyl]-N-methyl-methanamine 1-[2-(3,4-dichlorophenoxy)-5-flu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 206 0.49 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 5570 0.39 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 3 0.63 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) 4.63 8.38 -42.82 2 2 1 26 301.168 4 ↓
Hi High (pH 8-9.5) 4.63 6.93 -3.27 1 2 0 21 300.16 4 ↓

Analogs

36750099
36750099

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-Chlorophenoxy)-5-Fluoro-N-Methylbenzylamine 2-(4-Chlorophenoxy)-5-Fluoro-N-M…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 495 0.49 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 7390 0.40 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.63 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) 4.02 1.17 -39.03 2 2 1 26 266.723 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AZD 5438 AZD 5438

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
CCND3-1-E G1/S-specific Cyclin D3 (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.41 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.41 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 62 0.39 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
CDK4-1-E Cyclin-dependent Kinase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 3200 0.30 Binding ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 800 0.33 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) 1.63 8.32 -41.84 2 7 1 91 372.474 5 ↓
Mid Mid (pH 6-8) 1.63 7.85 -19.57 1 7 0 90 371.466 5 ↓

Analogs

33977993
33977993
34665379
34665379
34665380
34665380
34665381
34665381
34665382
34665382

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(3,4-dichlorophenoxy)-5-fluoro-phenyl]-N-methyl-ethanamine (1R)-1-[2-(3,4-dichlorophenoxy)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 301 0.46 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 6830 0.36 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.57 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) 5.19 9.09 -43.25 2 2 1 26 315.195 4 ↓
Hi High (pH 8-9.5) 5.19 7.85 -2.89 1 2 0 21 314.187 4 ↓

Analogs

34665379
34665379
34665380
34665380
34665381
34665381
34665382
34665382
34665469
34665469

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-(3,4-dichlorophenoxy)-5-fluoro-phenyl]-N-methyl-ethanamine (1S)-1-[2-(3,4-dichlorophenoxy)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 301 0.46 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 6830 0.36 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.57 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) 5.19 9.17 -43.35 2 2 1 26 315.195 4 ↓
Hi High (pH 8-9.5) 5.19 7.83 -3.07 1 2 0 21 314.187 4 ↓

Analogs

36683367
36683367
36683368
36683368

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-(4-chloro-3-ethyl-phenoxy)-5-fluoro-phenyl]-N-methyl-methanamine 1-[2-(4-chloro-3-ethyl-phenoxy)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 274 0.46 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 4560 0.37 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.58 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) 4.86 9.14 -40.37 2 2 1 26 294.777 5 ↓
Hi High (pH 8-9.5) 4.86 7.7 -2.64 1 2 0 21 293.769 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chlorpromazine Chlorpromazine

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And 57 More

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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 372 0.43 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 52 0.49 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.50 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.49 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.50 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY3-2-E Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY4-2-E Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY5-2-E Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY6-2-E Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
CALM-2-E Calmodulin (cluster #2 Of 2), Eukaryotic Eukaryotes 7260 0.34 Binding ≤ 10μM
D4A3N4-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 118 0.46 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 34 0.50 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.56 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 5830 0.35 Binding ≤ 10μM
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMD3A-5-E Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMD3B-5-E Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDE1-5-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #5 Of 5), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDE4-5-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
NMDZ1-6-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #6 Of 6), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.47 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.36 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.36 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.36 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.36 Binding ≤ 10μM
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1300 0.39 Binding ≤ 10μM
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.35 Binding ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY3-1-E Adenylate Cyclase Type III (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY4-1-E Adenylate Cyclase Type IV (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY5-1-E Adenylate Cyclase Type V (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY6-1-E Adenylate Cyclase Type VI (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
D4A3N4-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 1470 0.39 Functional ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.39 Functional ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 520 0.42 Functional ≤ 10μM
ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 570 0.42 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.34 ADME/T ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
PDR5-1-F Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal Fungi 4500 0.36 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 1300 0.39 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 61 0.48 Binding ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 6 0.55 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 51 0.49 Binding ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 7600 0.34 Functional ≤ 10μM
Z102380-3-O Ileum (cluster #3 Of 3), Other Other 180 0.45 Functional ≤ 10μM
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 3981 0.36 Functional ≤ 10μM
Z50597-9-O Rattus Norvegicus (cluster #9 Of 12), Other Other 180 0.45 Functional ≤ 10μM
Z50636-3-O Sindbis Virus (cluster #3 Of 3), Other Other 8200 0.34 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) 5.03 11.52 -43.38 1 2 1 9 319.881 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quetiapine Quetiapine

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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 230 0.34 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 82 0.37 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 220 0.35 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3820 0.28 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.30 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 56 0.38 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 1020 0.31 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 1020 0.31 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 1020 0.31 Binding ≤ 10μM
ACM5-3-E Muscarinic Acetylcholine Receptor M5 (cluster #3 Of 4), Eukaryotic Eukaryotes 1020 0.31 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 58 0.38 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.38 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 58 0.38 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.37 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.37 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.37 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4240 0.28 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.32 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2200 0.29 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 5754 0.27 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.32 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 330 0.34 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) 3.49 6.32 -12.1 1 5 0 49 383.517 6 ↓

Analogs

1530690
1530690
1849472
1849472
8602413
8602413
13319948
13319948
44699472
44699472

Draw Identity 99% 90% 80% 70%

Popular Name: Tamoxifen citrate Tamoxifen citrate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 1585 0.29 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 6750 0.26 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.27 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 35 0.37 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.30 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 200 0.33 ADME/T ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1500 0.29 Binding ≤ 10μM
Z100267-1-O Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other Other 12 0.40 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.26 Functional ≤ 10μM
Z80132-2-O EL4 (Thymoma Cells) (cluster #2 Of 2), Other Other 535 0.31 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 904 0.30 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.28 Functional ≤ 10μM
Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 7200 0.26 Functional ≤ 10μM
Z80296-1-O MVLN (cluster #1 Of 1), Other Other 300 0.33 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 1000 0.30 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 420 0.32 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 50 0.37 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 9860 0.25 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 10000 0.25 ADME/T ≤ 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) 6.06 15.81 -35.9 1 2 1 14 372.532 8 ↓
Hi High (pH 8-9.5) 6.06 13.36 -4.97 0 2 0 12 371.524 8 ↓

Analogs

1331
1331

Draw Identity 99% 90% 80% 70%

Popular Name: Doxepin hydrochloride Doxepin hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 6457 0.35 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) 3.86 11.17 -40.89 1 2 1 14 280.391 3 ↓

Parameters Provided:

target.name = KCNH2-2-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'KCNH2-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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