UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22056448
22056448
22056453
22056453
31474612
31474612
1552220
1552220

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Popular Name: Verapamil Hydrochloride Verapamil Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
CAC1D-2-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.31 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6850 0.22 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9800 0.21 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9660 0.21 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.22 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 143 0.29 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6300 0.22 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.21 Functional ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6460 0.22 ADME/T ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 800 0.26 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3162 0.23 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 800 0.26 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 300 0.28 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 47 0.31 Functional ≤ 10μM
Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 5800 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 53 0.31 Functional ≤ 10μM
Z80232-1-O MCF7-VP (cluster #1 Of 1), Other Other 12 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3100 0.23 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 5 0.35 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 7 0.35 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.35 Functional ≤ 10μM
Z80773-1-O CHRC/5 Cell Line (cluster #1 Of 1), Other Other 3000 0.23 Functional ≤ 10μM
Z80774-1-O CHRC5 Cell Line (cluster #1 Of 1), Other Other 1200 0.25 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 500 0.27 Functional ≤ 10μM
Z81008-1-O Human Breast Cancer Cell Lines (cluster #1 Of 1), Other Other 2400 0.24 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 700 0.26 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) 4.55 12.51 -58.32 1 6 1 65 455.619 13 ↓
Hi High (pH 8-9.5) 4.55 10.19 -15.26 0 6 0 64 454.611 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: R-87926 R-87926

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.31 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 260 0.31 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.31 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2939 0.26 Functional ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 2939 0.26 Functional ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2939 0.26 Functional ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2939 0.26 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2939 0.26 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) 4.31 -1 -57.15 2 5 1 50 434.532 7 ↓

Analogs

13733890
13733890
13733893
13733893

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Popular Name: PD-85639 PD-85639

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.38 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.29 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.38 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Functional ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.29 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5000 0.27 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) 4.48 12.23 -38.7 2 3 1 34 365.541 7 ↓

Analogs

13733893
13733893
13733884
13733884

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Popular Name: PD-85639 PD-85639

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.38 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.29 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.38 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Functional ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.29 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5000 0.27 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) 4.48 12.18 -38.1 2 3 1 34 365.541 7 ↓

Analogs

13733884
13733884
13733890
13733890

Draw Identity 99% 90% 80% 70%

Popular Name: PD-85639 PD-85639

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.38 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.29 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.38 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Functional ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.29 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5000 0.27 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) 4.48 12.25 -38.81 2 3 1 34 365.541 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Lomerizine hydrochloride Lomerizine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.21 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) 4.97 12.82 -48.51 1 5 1 35 469.552 8 ↓
Mid Mid (pH 6-8) 4.97 10.52 -9.52 0 5 0 34 468.544 8 ↓
Mid Mid (pH 6-8) 4.97 12.37 -49.34 1 5 1 35 469.552 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Flunarizine dihydrochloride Flunarizine dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.29 Binding ≤ 10μM
CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.25 Binding ≤ 10μM
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.28 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3630 0.25 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9480 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2410 0.26 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.30 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.30 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.26 Functional ≤ 10μM
CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.26 Functional ≤ 10μM
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.26 Functional ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.32 Functional ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.31 Functional ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 420 0.30 Functional ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.31 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.32 Functional ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.31 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 228 0.31 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.25 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 7300 0.24 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) 6.09 14.99 -46.52 1 2 1 8 405.512 6 ↓
Mid Mid (pH 6-8) 6.09 14.54 -45.46 1 2 1 8 405.512 6 ↓
Mid Mid (pH 6-8) 6.09 12.7 -5.38 0 2 0 6 404.504 6 ↓

Analogs

1530580
1530580

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Popular Name: Carvedilol Carvedilol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 4980 0.25 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 306 0.30 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 306 0.30 Functional ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 306 0.30 Functional ≤ 10μM
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 8000 0.24 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) 3.56 7.38 -51.26 4 6 1 80 407.49 10 ↓
Hi High (pH 8-9.5) 3.56 6.05 -14.85 3 6 0 76 406.482 10 ↓

Analogs

1530579
1530579

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Popular Name: Carvedilol Carvedilol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 4980 0.25 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 306 0.30 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 306 0.30 Functional ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 306 0.30 Functional ≤ 10μM
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 8000 0.24 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) 3.56 7.36 -51.12 4 6 1 80 407.49 10 ↓
Hi High (pH 8-9.5) 3.56 5.94 -15.03 3 6 0 76 406.482 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: INN) INN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1A-1-E Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3860 0.33 Functional ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3860 0.33 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3860 0.33 Functional ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3860 0.33 Functional ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.32 Functional ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2550 0.34 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.32 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 7000 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) 4.30 -3.27 -37.36 3 5 1 59 373.695 2 ↓
Lo Low (pH 4.5-6) 4.30 -3.11 -94.34 4 5 2 60 374.703 2 ↓
Lo Low (pH 4.5-6) 4.30 -3.01 -90.06 4 5 2 60 374.703 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NS-7 NS-7

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7700 0.28 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7700 0.28 Functional ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 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) 4.32 0.38 -37.98 1 4 1 39 358.481 8 ↓

Analogs

2536946
2536946

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Popular Name: Riluzole Riluzole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTR1-1-E Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.50 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.50 Functional ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 2200 0.53 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.50 Functional ≤ 10μM
Z50425-17-O Plasmodium Falciparum (cluster #17 Of 22), Other Other 7943 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 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) 2.92 2.99 -5.52 2 3 0 48 234.202 2 ↓

Parameters Provided:

annotation.name = SCN5A_RAT
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'SCN5A\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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