UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydr (2R,3S,4R,5R,6S)-5-amino-6-[(1R,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-7-O Escherichia Coli (cluster #7 Of 7), Other Other 415 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 415 0.29 Functional ≤ 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) -5.46 -19.13 -307.7 18 14 4 269 458.509 6 ↓
Hi High (pH 8-9.5) -5.46 -20.26 -47.41 15 14 1 264 455.485 6 ↓
Hi High (pH 8-9.5) -5.45 -19.97 -99.81 16 14 2 266 456.493 6 ↓

Analogs

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Popular Name: 5-ribosylparomamine 5-ribosylparomamine

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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) -5.31 -19.84 -199.84 16 14 3 261 458.485 6 ↓

Analogs

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Popular Name: 50474-67-4; C17584; Xylostasin 50474-67-4; C17584; Xylostasin

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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) -5.46 -19.69 -235.68 17 14 3 267 457.501 6 ↓
Hi High (pH 8-9.5) -5.46 -20.15 -138.2 16 14 2 266 456.493 6 ↓
Hi High (pH 8-9.5) -5.46 -20.48 -49.8 15 14 1 264 455.485 6 ↓

Analogs

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Popular Name: 5''-phosphoribostamycin(2+) 5''-phosphoribostamycin(2+)

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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) -5.60 -16.56 -302.98 16 17 1 319 535.464 8 ↓
Hi High (pH 8-9.5) -5.60 -17.02 -229.97 15 17 0 318 534.456 8 ↓
Hi High (pH 8-9.5) -5.60 -17.35 -169.36 14 17 -1 316 533.448 8 ↓

Analogs

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Popular Name: ribostamycin sulfate ribostamycin sulfate

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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) -5.46 -17.48 -236.52 17 14 3 267 457.501 6 ↓
Hi High (pH 8-9.5) -5.46 -18.25 -50.1 15 14 1 264 455.485 6 ↓
Hi High (pH 8-9.5) -5.46 -17.94 -140.45 16 14 2 266 456.493 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5R)-3,4-dihydr (2R,3S,4R,5R,6S)-5-amino-2-(amin…

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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) -5.46 -18.34 -213.76 17 14 3 267 457.501 6 ↓
Hi High (pH 8-9.5) -5.46 -18.79 -133.86 16 14 2 266 456.493 6 ↓
Hi High (pH 8-9.5) -5.46 -19.13 -57.81 15 14 1 264 455.485 6 ↓

Parameters Provided:

ring.id = 3994
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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