UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(2-bromo-3,5-dinitro-benzoyl)amino]-3-phenyl-urea 1-[(2-bromo-3,5-dinitro-benzoyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 5500 0.28 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) 2.82 6.63 -15.59 3 11 0 162 424.167 5 ↓

Analogs

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Popular Name: N-[3-({6-nitro-1,3-benzothiazol-2-yl}amino)-3-oxo-1-phenylpropyl]benzamide N-[3-({6-nitro-1,3-benzothiazol-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 6000 0.23 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) 3.38 11.87 -22.91 2 8 0 117 446.488 7 ↓
Hi High (pH 8-9.5) 3.56 10.66 -42.03 1 8 -1 123 445.48 7 ↓

Analogs

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Popular Name: N-[3-({6-nitro-1,3-benzothiazol-2-yl}amino)-3-oxo-1-phenylpropyl]benzamide N-[3-({6-nitro-1,3-benzothiazol-…

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 6000 0.23 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) 3.38 11.87 -22.84 2 8 0 117 446.488 7 ↓
Hi High (pH 8-9.5) 3.56 10.66 -42.04 1 8 -1 123 445.48 7 ↓

Analogs

4261856
4261856
6094216
6094216
12405059
12405059
12405091
12405091

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Popular Name: Eriochrome Black T Eriochrome Black T

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 10000 0.23 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) 2.77 -7.52 -52.4 2 10 -1 168 438.397 4 ↓

Analogs

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Popular Name: (4S,7R)-5-keto-2-methyl-4,7-bis(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic-acid-p-anisy (4S,7R)-5-keto-2-methyl-4,7-bis(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 10000 0.21 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) 5.54 13.86 -17.92 1 5 0 65 491.634 7 ↓

Analogs

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Popular Name: (4R,7R)-5-keto-2-methyl-4,7-bis(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic-acid-p-anisy (4R,7R)-5-keto-2-methyl-4,7-bis(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 10000 0.21 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) 5.54 13.85 -17.99 1 5 0 65 491.634 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,7S)-5-keto-2-methyl-4,7-bis(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic-acid-p-anisy (4S,7S)-5-keto-2-methyl-4,7-bis(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 10000 0.21 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) 5.54 13.86 -17.83 1 5 0 65 491.634 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,7S)-5-keto-2-methyl-4,7-bis(2-thienyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylic-acid-p-anisy (4R,7S)-5-keto-2-methyl-4,7-bis(…

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Vendors

And 9 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 10000 0.21 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) 5.54 13.88 -18.07 1 5 0 65 491.634 7 ↓

Parameters Provided:

annotation.name = HIS1_MYCTU
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 'HIS1\\_MYCTU' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=HIS1_MYCTU&filter.purchasability=purchasable

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