UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,3R,5S,7S,8R)-7-[(4S,5S)-2-(butanoylamino)-6-oxo-4,5-dihydro-1H-purin-9-yl]-3-hydroxy-3-oxo-2,4, [(1R,3R,5S,7S,8R)-7-[(4S,5S)-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) -0.78 1.24 -109.11 1 14 -2 187 471.363 7 ↓

Analogs

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Popular Name: [(1R,3R,5S,7S,8R)-7-[(4R,5S)-2-(butanoylamino)-6-oxo-4,5-dihydro-1H-purin-9-yl]-3-hydroxy-3-oxo-2,4, [(1R,3R,5S,7S,8R)-7-[(4R,5S)-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) -0.78 1.61 -101.37 1 14 -2 187 471.363 7 ↓

Analogs

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Popular Name: [(1R,3R,5S,7S,8R)-7-[(4S,5R)-2-(butanoylamino)-6-oxo-4,5-dihydro-1H-purin-9-yl]-3-hydroxy-3-oxo-2,4, [(1R,3R,5S,7S,8R)-7-[(4S,5R)-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) -0.78 2.16 -108.95 1 14 -2 187 471.363 7 ↓

Analogs

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Popular Name: [(1R,3R,5S,7S,8R)-7-[(4R,5R)-2-(butanoylamino)-6-oxo-4,5-dihydro-1H-purin-9-yl]-3-hydroxy-3-oxo-2,4, [(1R,3R,5S,7S,8R)-7-[(4R,5R)-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) -0.78 1.37 -105.46 1 14 -2 187 471.363 7 ↓

Analogs

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Popular Name: (3S)-3-amino-N-ethyl-6-guanidino-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]hexanamide (3S)-3-amino-N-ethyl-6-guanidino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 1800 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 1800 0.31 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) -2.09 -3.67 -121.37 11 12 1 214 370.438 9 ↓
Lo Low (pH 4.5-6) -2.27 -1.62 -121.78 12 12 2 208 371.446 10 ↓

Analogs

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Popular Name: (3S)-3-amino-N-ethyl-6-guanidino-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]hexanamide (3S)-3-amino-N-ethyl-6-guanidino…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 1800 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 1800 0.31 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) -2.09 -3.3 -117.28 11 12 1 214 370.438 9 ↓
Lo Low (pH 4.5-6) -2.27 -1.32 -117.3 12 12 2 208 371.446 10 ↓

Analogs

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Popular Name: (3R)-3-amino-3-(1-carbamimidoyl-4-piperidyl)-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidi (3R)-3-amino-3-(1-carbamimidoyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 180 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 180 0.35 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) -1.99 -2.59 -121.26 10 12 1 206 382.449 5 ↓
Lo Low (pH 4.5-6) -2.17 -0.52 -123.25 11 12 2 199 383.457 6 ↓

Analogs

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Popular Name: (3R)-3-amino-3-(1-carbamimidoyl-4-piperidyl)-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidi (3R)-3-amino-3-(1-carbamimidoyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 180 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 180 0.35 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) -1.99 -2.51 -109.53 10 12 1 206 382.449 5 ↓
Lo Low (pH 4.5-6) -2.17 -0.55 -110.5 11 12 2 199 383.457 6 ↓

Analogs

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Popular Name: (3S)-3-amino-6-[[(Z)-N'-hydroxycarbamimidoyl]amino]-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-p (3S)-3-amino-6-[[(Z)-N'-hydroxyc…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 8200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 8200 0.27 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) -2.54 -5.28 -84.94 10 13 0 221 371.402 8 ↓
Lo Low (pH 4.5-6) -2.72 -3.21 -77.46 11 13 1 215 372.41 9 ↓

Analogs

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Popular Name: (3S)-3-amino-6-[[(Z)-N'-hydroxycarbamimidoyl]amino]-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-p (3S)-3-amino-6-[[(Z)-N'-hydroxyc…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 8200 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 8200 0.27 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) -2.54 -5.2 -74.94 10 13 0 221 371.402 8 ↓
Lo Low (pH 4.5-6) -2.72 -3.25 -66.79 11 13 1 215 372.41 9 ↓

Analogs

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Popular Name: (3S)-3-amino-6-(2-iminoimidazolidin-1-yl)-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5 (3S)-3-amino-6-(2-iminoimidazoli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 4200 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 4200 0.28 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) -2.33 -1.85 -121.49 9 12 1 192 382.449 7 ↓
Lo Low (pH 4.5-6) -2.52 0.22 -122.59 10 12 2 185 383.457 8 ↓

Analogs

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Popular Name: (3S)-3-amino-6-(2-iminoimidazolidin-1-yl)-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5 (3S)-3-amino-6-(2-iminoimidazoli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 4200 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 4200 0.28 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) -2.33 -1.77 -110.64 9 12 1 192 382.449 7 ↓
Lo Low (pH 4.5-6) -2.52 0.19 -111.01 10 12 2 185 383.457 8 ↓

Analogs

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Popular Name: (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl (3S)-3-amino-4-(4-carbamimidoylp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 510 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 510 0.31 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) -1.68 -2.69 -118.32 10 11 1 202 389.44 6 ↓
Hi High (pH 8-9.5) -1.68 -2.97 -75.17 9 11 0 201 388.432 6 ↓
Lo Low (pH 4.5-6) -1.86 -0.62 -119.25 11 11 2 196 390.448 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-4-(4-carbamimidoylphenyl)-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl (3S)-3-amino-4-(4-carbamimidoylp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 510 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 510 0.31 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) -1.68 -2.61 -108.22 10 11 1 202 389.44 6 ↓
Hi High (pH 8-9.5) -1.68 -2.89 -73.36 9 11 0 201 388.432 6 ↓
Lo Low (pH 4.5-6) -1.86 -0.65 -108.55 11 11 2 196 390.448 7 ↓

Analogs

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Popular Name: (3S)-3-amino-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]-4-(4-piperidyl)butanamid (3S)-3-amino-N-methyl-N-[(5R)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 6600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 6600 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) -1.21 -2.77 -124.4 8 10 1 167 354.435 5 ↓
Lo Low (pH 4.5-6) -1.39 -0.7 -125.5 9 10 2 161 355.443 6 ↓

Analogs

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Popular Name: (3S)-3-amino-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]-4-(4-piperidyl)butanamid (3S)-3-amino-N-methyl-N-[(5S)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 6600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 6600 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) -1.21 -2.86 -116.01 8 10 1 167 354.435 5 ↓
Lo Low (pH 4.5-6) -1.39 -0.9 -117.21 9 10 2 161 355.443 6 ↓

Analogs

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Popular Name: (3S)-3-amino-N-methyl-4-[1-[(Z)-N'-methylcarbamimidoyl]-4-piperidyl]-N-[(5R)-4-oxo-2-ureido-5,6-dihy (3S)-3-amino-N-methyl-4-[1-[(Z)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 3600 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 3600 0.26 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) -1.29 -1.82 -112.83 9 12 1 194 410.503 6 ↓
Lo Low (pH 4.5-6) -1.48 0.26 -113.99 10 12 2 188 411.511 7 ↓

Analogs

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Popular Name: (3S)-3-amino-N-methyl-4-[1-[(Z)-N'-methylcarbamimidoyl]-4-piperidyl]-N-[(5S)-4-oxo-2-ureido-5,6-dihy (3S)-3-amino-N-methyl-4-[1-[(Z)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 3600 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 3600 0.26 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) -1.29 -1.03 -104.49 9 12 1 194 410.503 6 ↓
Lo Low (pH 4.5-6) -1.48 0.94 -104.91 10 12 2 188 411.511 7 ↓

Analogs

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Popular Name: (3S)-3-amino-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]-4-[(3S)-pyrrolidin-3-yl] (3S)-3-amino-N-methyl-N-[(5R)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 3900 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 3900 0.32 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) -1.31 -3.46 -127.9 8 10 1 167 340.408 5 ↓
Lo Low (pH 4.5-6) -1.50 -1.39 -129.48 9 10 2 161 341.416 6 ↓

Analogs

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Popular Name: (3S)-3-amino-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]-4-[(3S)-pyrrolidin-3-yl] (3S)-3-amino-N-methyl-N-[(5S)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 3900 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 3900 0.32 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) -1.31 -3.38 -120.29 8 10 1 167 340.408 5 ↓
Lo Low (pH 4.5-6) -1.50 -1.43 -120.47 9 10 2 161 341.416 6 ↓

Analogs

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Popular Name: (3S)-3-amino-4-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H- (3S)-3-amino-4-[(3R)-1-carbamimi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 170 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 170 0.35 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) -1.99 -2.66 -115.27 10 12 1 206 382.449 6 ↓
Lo Low (pH 4.5-6) -2.17 -0.59 -117.43 11 12 2 199 383.457 7 ↓

Analogs

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Popular Name: (3S)-3-amino-4-[(3R)-1-carbamimidoylpyrrolidin-3-yl]-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H- (3S)-3-amino-4-[(3R)-1-carbamimi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 170 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 170 0.35 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) -1.99 -2.58 -108.92 10 12 1 206 382.449 6 ↓
Lo Low (pH 4.5-6) -2.17 -0.62 -109.57 11 12 2 199 383.457 7 ↓

Analogs

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Popular Name: (3S)-3-amino-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]-4-[(3R)-pyrrolidin-3-yl] (3S)-3-amino-N-methyl-N-[(5R)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 2000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 2000 0.33 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) -1.31 -3.58 -124.75 8 10 1 167 340.408 5 ↓
Lo Low (pH 4.5-6) -1.50 -1.51 -127.4 9 10 2 161 341.416 6 ↓

Analogs

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Popular Name: (3S)-3-amino-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]-4-[(3R)-pyrrolidin-3-yl] (3S)-3-amino-N-methyl-N-[(5S)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 2000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 2000 0.33 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) -1.31 -3.5 -119.47 8 10 1 167 340.408 5 ↓
Lo Low (pH 4.5-6) -1.50 -1.54 -120.24 9 10 2 161 341.416 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-amino-3-formamido-N-methyl-N-[(5R)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]heptanamide (3S)-7-amino-3-formamido-N-methy…

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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) -1.73 -4.03 -85.64 7 11 0 180 355.399 8 ↓
Lo Low (pH 4.5-6) -1.91 -1.96 -70.31 8 11 1 174 356.407 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-7-amino-3-formamido-N-methyl-N-[(5S)-4-oxo-2-ureido-5,6-dihydro-1H-pyrimidin-5-yl]heptanamide (3S)-7-amino-3-formamido-N-methy…

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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) -1.73 -3.96 -88.04 7 11 0 180 355.399 8 ↓
Lo Low (pH 4.5-6) -1.91 -2 -71.02 8 11 1 174 356.407 9 ↓

Parameters Provided:

ring.id = 195978
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 = 195978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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