UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]-4-[(4-methoxyphenyl)methylamino]butan-1-one 1-[4-[(S)-(4-chlorophenyl)-pheny…

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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) 5.19 13.39 -52.83 2 5 1 49 493.071 10 ↓
Lo Low (pH 4.5-6) 5.19 15.18 -109.63 3 5 2 51 494.079 10 ↓

Analogs

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Popular Name: 1-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]-4-[(2,6-dichlorophenyl)methylamino]butan-1- 1-[4-[(S)-(4-chlorophenyl)-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1020 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 1020 0.24 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) 6.39 14.88 -42.15 2 4 1 40 531.935 9 ↓
Hi High (pH 8-9.5) 6.39 13.53 -10.13 1 4 0 36 530.927 9 ↓
Lo Low (pH 4.5-6) 6.39 16.69 -97.92 3 4 2 41 532.943 9 ↓

Analogs

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Popular Name: 4-(benzylamino)-1-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]butan-1-one 4-(benzylamino)-1-[4-[(S)-(4-chl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1670 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 1670 0.25 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) 5.13 14.09 -49.51 2 4 1 40 463.045 9 ↓
Hi High (pH 8-9.5) 5.13 12.74 -10.1 1 4 0 36 462.037 9 ↓
Lo Low (pH 4.5-6) 5.13 15.88 -106.08 3 4 2 41 464.053 9 ↓

Analogs

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Popular Name: 1-[4-[(S)-(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]-4-[(4-isopropylphenyl)methylamino]butan-1-o 1-[4-[(S)-(4-chlorophenyl)-pheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 280 0.25 Binding ≤ 1μM
CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 280 0.25 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) 6.65 16.02 -49.51 2 4 1 40 505.126 10 ↓
Lo Low (pH 4.5-6) 6.65 17.81 -106.23 3 4 2 41 506.134 10 ↓

Parameters Provided:

ring.id = 191586
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 = 191586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=191586&filter.purchasability=annotated

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