UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39134608
39134608
39134840
39134840

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Popular Name: 4,5-dimethyl-1,3-thiazol-2-amine 4,5-dimethyl-1,3-thiazol-2-amine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-7-E Nitric-oxide Synthase, Brain (cluster #7 Of 7), Eukaryotic Eukaryotes 380 1.12 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) 0.92 2.16 -5.59 2 2 0 39 128.2 0 ↓
Lo Low (pH 4.5-6) 0.92 2.43 -25.31 3 2 1 40 129.208 0 ↓

Analogs

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Popular Name: 2-Amino-5-methylthiazole 2-Amino-5-methylthiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-7-E Nitric-oxide Synthase, Brain (cluster #7 Of 7), Eukaryotic Eukaryotes 1100 1.19 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) 0.70 1.58 -5.16 2 2 0 39 114.173 0 ↓
Lo Low (pH 4.5-6) 0.70 1.86 -26.53 3 2 1 40 115.181 0 ↓

Analogs

6391992
6391992
4198792
4198792

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Popular Name: 2-Amino-4-methylthiazole 2-Amino-4-methylthiazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-7-E Nitric-oxide Synthase, Brain (cluster #7 Of 7), Eukaryotic Eukaryotes 10000 1.00 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) 0.70 1.22 -5.3 2 2 0 39 114.173 0 ↓
Lo Low (pH 4.5-6) 0.70 1.68 -25.61 3 2 1 40 115.181 0 ↓

Parameters Provided:

target.name = NOS1-7-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 'NOS1-7-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=NOS1-7-E&target.type=B10&filter.purchasability=purchasable

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