UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2,3-dichlorophenyl)imidodicarbonimidic diamide N-(2,3-dichlorophenyl)imidodicar…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S100B-1-E S-100 Protein Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.53 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) 1.58 5.75 -27.7 7 5 1 100 247.109 4 ↓
Ref Reference (pH 7) 1.45 6.2 -7.41 6 5 0 100 246.101 3 ↓
Mid Mid (pH 6-8) 1.58 6.28 -5.8 6 5 0 98 246.101 4 ↓

Analogs

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Popular Name: {[(2-benzoyl-4-chloroanilino)(imino)methyl]amino}methanimidamide hydrochloride {[(2-benzoyl-4-chloroanilino)(im…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S100B-1-E S-100 Protein Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.34 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) 2.38 8.83 -34.92 7 6 1 117 316.772 6 ↓
Mid Mid (pH 6-8) 2.13 7 -16.64 6 6 0 120 315.764 4 ↓

Parameters Provided:

target.name = S100B-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 'S100B-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=S100B-1-E&target.type=B10&filter.purchasability=purchasable

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