UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36143286
36143286

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Popular Name: (2S)-5-phenyl-2-(2H-tetrazol-5-yl)pentan-1-amine (2S)-5-phenyl-2-(2H-tetrazol-5-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-3-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
CA2D2-2-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
CA2D3-2-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
CA2D4-2-E Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 2100 0.47 Binding ≤ 10μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 2100 0.47 Binding ≤ 10μM
CA2D3_HUMAN Q8IZS8 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human 2100 0.47 Binding ≤ 10μM
CA2D4_HUMAN Q7Z3S7 Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human 2100 0.47 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) 0.72 3.33 -43.24 3 5 0 80 231.303 6 ↓

Analogs

36143283
36143283

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Popular Name: (2R)-5-phenyl-2-(2H-tetrazol-5-yl)pentan-1-amine (2R)-5-phenyl-2-(2H-tetrazol-5-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-3-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
CA2D2-2-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
CA2D3-2-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
CA2D4-2-E Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2100 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 2100 0.47 Binding ≤ 10μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 2100 0.47 Binding ≤ 10μM
CA2D3_HUMAN Q8IZS8 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human 2100 0.47 Binding ≤ 10μM
CA2D4_HUMAN Q7Z3S7 Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human 2100 0.47 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) 0.72 3.21 -47.5 3 5 0 80 231.303 6 ↓

Parameters Provided:

ring.id = 68461
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 = 68461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=68461&filter.purchasability=annotated

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