UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22056034
22056034

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Popular Name: Diltiazem Diltiazem

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 2460 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) 2.63 -0.17 -45.27 2 5 1 54 373.498 5 ↓

Analogs

22056034
22056034

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Popular Name: LS-40516 LS-40516

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 2460 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) 2.63 -0.47 -40.08 2 5 1 54 373.498 5 ↓

Analogs

3599462
3599462
5599686
5599686
5996343
5996343

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Popular Name: Desacetyldilthiazem hydrochloride Desacetyldilthiazem hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 2460 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) 2.63 7.73 -46.05 2 5 1 54 373.498 5 ↓
Hi High (pH 8-9.5) 2.63 5.2 -10.08 1 5 0 53 372.49 5 ↓

Analogs

22056232
22056232
601259
601259

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Popular Name: N-Desmethyldiltiazem N-Desmethyldiltiazem

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 3270 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) 3.09 0.8 -44.97 2 6 1 72 401.508 7 ↓

Analogs

5166438
5166438
22056232
22056232
601259
601259

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Popular Name: Diltiazem Diltiazem

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And 45 More

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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 54 0.35 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.26 Binding ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.26 Binding ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.31 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4760 0.26 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.35 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.35 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 500 0.30 ADME/T ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 1), Other Other 1000 0.29 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 95 0.34 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 210 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 790 0.29 Functional ≤ 10μM
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 980 0.29 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) 3.34 12.1 -42.54 1 6 1 60 415.535 7 ↓
Hi High (pH 8-9.5) 3.34 9.64 -12.57 0 6 0 59 414.527 7 ↓

Analogs

1851916
1851916

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Popular Name: 4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile 4-(5,6,7,8-Tetrahydroimidazo[1,5…

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And 11 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.66 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.70 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 52 0.60 Binding ≤ 10μM
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.49 Functional ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.51 Functional ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.62 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 600 0.51 Functional ≤ 10μM
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), 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) 2.15 2.5 -9.93 0 3 0 41 223.279 1 ↓

Analogs

6398
6398

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Popular Name: 4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile 4-(5,6,7,8-Tetrahydroimidazo[1,5…

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And 10 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.66 Binding ≤ 10μM
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.61 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 171 0.56 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 52 0.60 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 680 0.51 Binding ≤ 10μM
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.49 Functional ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.51 Functional ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.62 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 600 0.51 Functional ≤ 10μM
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), 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) 2.15 9.77 -36.47 1 3 1 43 224.287 1 ↓

Parameters Provided:

annotation.name = Z50740
anotation.type = F10
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 'Z50740' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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