UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-[[3-[[4-(TRIFLUOROMETHYL)BENZOYL]AMINO]PHENYL]METHOXY]-L-ASPARTIC ACID (3S)-3-[[3-[[4-(TRIFLUOROMETHYL)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EAA2-1-E Excitatory Amino Acid Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
EAA3-1-E Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.30 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) -0.46 7.84 -66.65 4 8 -1 146 425.339 9 ↓
Lo Low (pH 4.5-6) -0.46 5.87 -40.89 5 8 0 143 426.347 9 ↓

Analogs

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Popular Name: WAY 213613 WAY 213613

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EAA1-1-E Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.30 Binding ≤ 10μM
EAA2-1-E Excitatory Amino Acid Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.40 Binding ≤ 10μM
EAA3-1-E Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.42 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) 2.01 6.03 -34.53 4 6 0 106 415.19 6 ↓
Hi High (pH 8-9.5) 2.01 5.72 -46.01 3 6 -1 104 414.182 6 ↓

Analogs

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Popular Name: DL-TBOA DL-TBOA

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EAA1-1-E Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
EAA1-1-E Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3162 0.45 Binding ≤ 10μM
EAA2-1-E Excitatory Amino Acid Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.45 Binding ≤ 10μM
EAA2-1-E Excitatory Amino Acid Transporter 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.42 Binding ≤ 10μM
EAA3-1-E Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.42 Binding ≤ 10μM
EAA3-1-E Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.42 Binding ≤ 10μM
EAA3-1-E Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 9300 0.41 Binding ≤ 10μM
EAA4-1-E Excitatory Amino Acid Transporter 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
EAA5-1-E Excitatory Amino Acid Transporter 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.48 Binding ≤ 10μM
SATT-1-E Neutral Amino Acid Transporter A (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.48 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) -2.22 4.82 -55.21 3 6 -1 117 238.219 6 ↓
Lo Low (pH 4.5-6) -2.22 2.86 -35.81 4 6 0 114 239.227 6 ↓

Parameters Provided:

target.name = EAA3-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'EAA3-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=EAA3-1-E&target.type=B10&filter.purchasability=purchasable

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