UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26172697
26172697

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Popular Name: 2-Furancarboxylic acid, 4-amino-4,5-dihydro- (9CI) 2-Furancarboxylic acid, 4-amino-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABT-1-E Gamma-amino-N-butyrate Transaminase (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.81 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) -0.91 -0.92 -77.25 3 4 0 77 129.115 1 ↓
Hi High (pH 8-9.5) -0.91 -1.23 -51.23 2 4 -1 75 128.107 1 ↓

Analogs

26172693
26172693

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Popular Name: 2-Furancarboxylic acid, 4-amino-4,5-dihydro- (9CI) 2-Furancarboxylic acid, 4-amino-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABT-1-E Gamma-amino-N-butyrate Transaminase (cluster #1 Of 3), Eukaryotic Eukaryotes 6300 0.81 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) -0.91 -0.92 -73.59 3 4 0 77 129.115 1 ↓
Hi High (pH 8-9.5) -0.91 -1.24 -47.9 2 4 -1 75 128.107 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013972 DNC013972

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABT-2-E Gamma-amino-N-butyrate Transaminase (cluster #2 Of 3), Eukaryotic Eukaryotes 3990 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) 1.86 3.55 -6.79 1 2 0 37 184.622 3 ↓

Parameters Provided:

annotation.name = GABT_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 'GABT\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=GABT_RAT&filter.purchasability=purchasable

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