UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4095715
4095715

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Popular Name: Neamine Neamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TARB1-1-E TAR RNA Binding Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
TRBP2-1-E TAR RNA Binding Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
Z100263-1-O Ribosomal RNA A-site (cluster #1 Of 1), Other Other 7800 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100263 Z100263 Ribosomal RNA A-site 5000 0.34 Binding ≤ 10μM
TARB1_HUMAN Q13395 TAR RNA Binding Protein 1, Human 10000 0.32 Binding ≤ 10μM
TRBP2_HUMAN Q15633 TAR RNA Binding Protein 2, Human 10000 0.32 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) -5.26 -14.91 -216.63 15 10 3 208 325.386 3 ↓
Hi High (pH 8-9.5) -5.26 -15.78 -44.61 13 10 1 205 323.37 3 ↓
Hi High (pH 8-9.5) -5.26 -15.37 -101.49 14 10 2 207 324.378 3 ↓

Analogs

34319463
34319463
34319464
34319464
34319465
34319465
31545286
31545286

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Popular Name: (1R,2R,4S,5S)-6-[(2S,3R,4S,5S,6R)-3-amino-4,5,6-trihydroxy-tetrahydropyran-2-yl]oxycyclohexane-1,2,3 (1R,2R,4S,5S)-6-[(2S,3R,4S,5S,6R…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLCB3-1-E Phospholipase C-beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
PLCG2-1-E Phospholipase C-gamma-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLCB3_HUMAN Q01970 Phospholipase C-beta-3, Human 2000 0.36 Binding ≤ 10μM
PLCG2_HUMAN P16885 Phospholipase C-gamma-2, Human 2000 0.36 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) -4.81 -15.04 -44.29 11 11 1 208 328.294 2 ↓
Mid Mid (pH 6-8) -4.81 -16.32 -14.1 10 11 0 206 327.286 2 ↓

Analogs

34319463
34319463
34319464
34319464
34319465
34319465
31545286
31545286

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S,5S)-6-[(2S,3S,4S,5S,6R)-3-amino-4,5,6-trihydroxy-tetrahydropyran-2-yl]oxycyclohexane-1,2,3 (1R,2R,4S,5S)-6-[(2S,3S,4S,5S,6R…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLCB3-1-E Phospholipase C-beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
PLCG2-1-E Phospholipase C-gamma-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLCB3_HUMAN Q01970 Phospholipase C-beta-3, Human 2000 0.36 Binding ≤ 10μM
PLCG2_HUMAN P16885 Phospholipase C-gamma-2, Human 2000 0.36 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) -4.81 -16.79 -51.6 11 11 1 208 328.294 2 ↓
Mid Mid (pH 6-8) -4.81 -17.19 -13.67 10 11 0 206 327.286 2 ↓

Analogs

34319463
34319463
34319464
34319464
34319465
34319465
31545286
31545286

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S,5S)-6-[(2S,3R,4R,5S,6R)-3-amino-4,5,6-trihydroxy-tetrahydropyran-2-yl]oxycyclohexane-1,2,3 (1R,2R,4S,5S)-6-[(2S,3R,4R,5S,6R…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLCB3-1-E Phospholipase C-beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
PLCG2-1-E Phospholipase C-gamma-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLCB3_HUMAN Q01970 Phospholipase C-beta-3, Human 2000 0.36 Binding ≤ 10μM
PLCG2_HUMAN P16885 Phospholipase C-gamma-2, Human 2000 0.36 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) -4.81 -16.34 -42.44 11 11 1 208 328.294 2 ↓
Mid Mid (pH 6-8) -4.81 -16.82 -12.5 10 11 0 206 327.286 2 ↓

Analogs

34319463
34319463
34319464
34319464
34319465
34319465
31545286
31545286

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S,5S)-6-[(2S,3S,4R,5S,6R)-3-amino-4,5,6-trihydroxy-tetrahydropyran-2-yl]oxycyclohexane-1,2,3 (1R,2R,4S,5S)-6-[(2S,3S,4R,5S,6R…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLCB3-1-E Phospholipase C-beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
PLCG2-1-E Phospholipase C-gamma-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLCB3_HUMAN Q01970 Phospholipase C-beta-3, Human 2000 0.36 Binding ≤ 10μM
PLCG2_HUMAN P16885 Phospholipase C-gamma-2, Human 2000 0.36 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) -4.81 -16.28 -42.89 11 11 1 208 328.294 2 ↓
Mid Mid (pH 6-8) -4.81 -16.6 -14.26 10 11 0 206 327.286 2 ↓

Analogs

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Popular Name: N-[(2S,3R,4S,5R,6R)-2-(cyclohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide N-[(2S,3R,4S,5R,6R)-2-(cyclohexo…

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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) -0.56 -2.96 -18.01 4 7 0 108 303.355 4 ↓

Analogs

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Popular Name: N-[(2S,3S,4S,5R,6R)-2-(cyclohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide N-[(2S,3S,4S,5R,6R)-2-(cyclohexo…

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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) -0.56 -2.14 -17.73 4 7 0 108 303.355 4 ↓

Analogs

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Popular Name: 2'-N-acetylparomamine 2'-N-acetylparomamine

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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) -4.99 -14.34 -125.17 12 11 2 204 367.399 4 ↓
Hi High (pH 8-9.5) -4.99 -15.1 -15.77 10 11 0 201 365.383 4 ↓
Hi High (pH 8-9.5) -4.99 -14.67 -53.71 11 11 1 202 366.391 4 ↓

Analogs

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Popular Name: 6'-oxoparomamine 6'-oxoparomamine

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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) -4.92 -12.71 -124.15 12 10 2 198 323.346 3 ↓
Hi High (pH 8-9.5) -4.92 -13.03 -53.31 11 10 1 196 322.338 3 ↓
Hi High (pH 8-9.5) -4.92 -13.02 -51.4 11 10 1 196 322.338 3 ↓

Analogs

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Popular Name: 72503-80-1; C17711; Istamycin A0; Sannamycin B 72503-80-1; C17711; Istamycin A0…

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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) -2.62 -2.94 -314.1 11 8 4 136 336.477 6 ↓
Hi High (pH 8-9.5) -2.62 -5.23 -43.21 8 8 1 129 333.453 6 ↓
Hi High (pH 8-9.5) -2.62 -4.22 -114.68 9 8 2 130 334.461 6 ↓

Analogs

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Popular Name: C17971; Fortimicin FU-10 C17971; Fortimicin FU-10

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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) -5.08 -17.98 -99.06 13 11 2 215 342.345 3 ↓
Hi High (pH 8-9.5) -5.08 -18.7 -10.97 11 11 0 212 340.329 3 ↓
Mid Mid (pH 6-8) -5.08 -18.32 -43.68 12 11 1 214 341.337 3 ↓

Analogs

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Popular Name: C17972; Fortimicin AO C17972; Fortimicin AO

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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) -5.16 -16.84 -187.69 14 11 3 212 356.396 4 ↓
Hi High (pH 8-9.5) -5.16 -18.4 -10.03 11 11 0 204 353.372 4 ↓
Mid Mid (pH 6-8) -5.16 -16.88 -39.21 12 11 1 208 354.38 4 ↓

Analogs

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Popular Name: C17973; Fortimicin KL1 C17973; Fortimicin KL1

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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) -5.32 -16.37 -195.43 15 11 3 218 355.412 4 ↓
Hi High (pH 8-9.5) -5.32 -17.71 -41.48 13 11 1 211 353.396 4 ↓
Mid Mid (pH 6-8) -5.32 -15.81 -87.18 14 11 2 216 354.404 4 ↓

Analogs

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Popular Name: C17974; Fortimicin KK1 C17974; Fortimicin KK1

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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) -5.21 -15.25 -293.03 16 11 4 219 370.447 4 ↓
Hi High (pH 8-9.5) -5.21 -15.51 -85.11 14 11 2 216 368.431 4 ↓
Hi High (pH 8-9.5) -5.21 -16.9 -40.84 13 11 1 211 367.423 4 ↓

Analogs

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Popular Name: C17975; Fortimicin AP C17975; Fortimicin AP

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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) -4.55 -9.34 -291.39 14 9 4 179 338.449 4 ↓
Hi High (pH 8-9.5) -4.55 -10.86 -41.61 11 9 1 171 335.425 4 ↓
Hi High (pH 8-9.5) -4.55 -10.54 -102.97 12 9 2 172 336.433 4 ↓

Analogs

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Popular Name: C17976; Fortimicin KH C17976; Fortimicin KH

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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) -4.11 -7.23 -292.12 13 9 4 168 352.476 5 ↓
Hi High (pH 8-9.5) -4.11 -8.34 -112 11 9 2 161 350.46 5 ↓
Hi High (pH 8-9.5) -4.11 -8.73 -42.68 10 9 1 160 349.452 5 ↓

Analogs

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Popular Name: C17977; Fortimicin KR C17977; Fortimicin KR

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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) -4.11 -6.83 -287.83 13 9 4 168 352.476 5 ↓
Hi High (pH 8-9.5) -4.11 -8.23 -108.2 11 9 2 161 350.46 5 ↓
Hi High (pH 8-9.5) -4.11 -8.63 -41.73 10 9 1 160 349.452 5 ↓

Analogs

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Popular Name: 1-epi-Fortimicin B; C17978 1-epi-Fortimicin B; C17978

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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) -4.11 -6.7 -293.92 13 9 4 168 352.476 5 ↓
Hi High (pH 8-9.5) -4.11 -8.31 -106.41 11 9 2 161 350.46 5 ↓
Hi High (pH 8-9.5) -4.11 -8.62 -43.47 10 9 1 160 349.452 5 ↓

Analogs

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Popular Name: 1-Epidactimicin; 103531-05-1; C17980 1-Epidactimicin; 103531-05-1; C1…

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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) -4.77 -6.32 -264.88 14 12 4 209 436.554 8 ↓
Hi High (pH 8-9.5) -4.83 -6.87 -88.1 12 12 2 208 434.538 7 ↓
Hi High (pH 8-9.5) -4.77 -6.9 -88.86 12 12 2 206 434.538 8 ↓

Analogs

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Popular Name: C17981; Istamycin FU-10 C17981; Istamycin FU-10

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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) -4.81 -15.4 -102.92 12 10 2 195 326.346 3 ↓
Hi High (pH 8-9.5) -4.81 -16.38 -10.19 10 10 0 192 324.33 3 ↓
Mid Mid (pH 6-8) -4.81 -15.78 -44.28 11 10 1 194 325.338 3 ↓

Analogs

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Popular Name: C17982; Istamycin AO C17982; Istamycin AO

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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) -4.82 -14.46 -189.01 13 10 3 191 340.397 4 ↓
Hi High (pH 8-9.5) -4.82 -14.51 -36.38 11 10 1 188 338.381 4 ↓
Hi High (pH 8-9.5) -4.82 -15.67 -44.54 11 10 1 185 338.381 4 ↓

Analogs

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Popular Name: C17983; Istamycin KL1 C17983; Istamycin KL1

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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) -5.04 -13.99 -197.29 14 10 3 197 339.413 4 ↓
Hi High (pH 8-9.5) -5.04 -13.4 -86.8 13 10 2 196 338.405 4 ↓
Hi High (pH 8-9.5) -5.04 -14.82 -125.05 13 10 2 193 338.405 4 ↓

Analogs

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Popular Name: C17984; Istamycin AP C17984; Istamycin AP

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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) -4.20 -7.7 -306.61 13 8 4 158 308.423 4 ↓
Hi High (pH 8-9.5) -4.20 -7.22 -86.53 11 8 2 155 306.407 4 ↓
Hi High (pH 8-9.5) -4.20 -8.84 -126.88 11 8 2 152 306.407 4 ↓

Analogs

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Popular Name: 73491-61-9; C17985; Istamycin Y0 73491-61-9; C17985; Istamycin Y0

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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) -3.61 -5.34 -307.94 12 8 4 147 322.45 5 ↓
Hi High (pH 8-9.5) -3.61 -5.82 -43.6 9 8 1 140 319.426 5 ↓
Hi High (pH 8-9.5) -3.61 -6.5 -125.23 10 8 2 141 320.434 5 ↓

Analogs

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Popular Name: 73522-72-2; C17986; Istamycin X0; Sannamycin G 73522-72-2; C17986; Istamycin X0…

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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) -3.61 -4.96 -302.85 12 8 4 147 322.45 5 ↓
Hi High (pH 8-9.5) -3.61 -5.78 -42.83 9 8 1 140 319.426 5 ↓
Hi High (pH 8-9.5) -3.61 -6.54 -124.6 10 8 2 141 320.434 5 ↓

Analogs

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Popular Name: C17987; Istamycin A1 C17987; Istamycin A1

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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) -3.89 -2.94 -215.65 10 11 3 169 420.531 8 ↓
Hi High (pH 8-9.5) -3.89 -3.35 -134.53 9 11 2 168 419.523 8 ↓
Hi High (pH 8-9.5) -3.89 -2.06 -103.63 9 11 2 168 419.523 8 ↓

Analogs

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Popular Name: C17988; Istamycin A2 C17988; Istamycin A2

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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) -4.00 -5 -216.14 12 12 3 195 435.546 8 ↓
Hi High (pH 8-9.5) -4.00 -5.41 -134.93 11 12 2 194 434.538 8 ↓
Hi High (pH 8-9.5) -4.00 -4.12 -103.97 11 12 2 194 434.538 8 ↓

Analogs

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Popular Name: C17989; Istamycin A3 C17989; Istamycin A3

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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) -3.67 -1.6 -301.24 12 11 4 178 420.555 9 ↓
Hi High (pH 8-9.5) -3.79 -1.01 -91.85 10 11 2 177 418.539 8 ↓
Hi High (pH 8-9.5) -3.79 -2 -207.03 11 11 3 179 419.547 8 ↓

Analogs

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Popular Name: C17990; Istamycin B0 C17990; Istamycin B0

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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) -2.62 -3.65 -309.99 11 8 4 136 336.477 6 ↓
Hi High (pH 8-9.5) -2.62 -4.67 -37.85 8 8 1 129 333.453 6 ↓
Hi High (pH 8-9.5) -2.62 -5.04 -117.21 9 8 2 130 334.461 6 ↓

Analogs

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Popular Name: C17992; Istamycin B1 C17992; Istamycin B1

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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) -3.89 -4.63 -216.62 10 11 3 169 420.531 8 ↓
Hi High (pH 8-9.5) -3.89 -4.93 -137.28 9 11 2 168 419.523 8 ↓
Hi High (pH 8-9.5) -3.89 -3.99 -105.08 9 11 2 168 419.523 8 ↓

Analogs

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Popular Name: C17993; Istamycin B3 C17993; Istamycin B3

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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) -3.67 -3.29 -279.26 12 11 4 178 420.555 9 ↓
Hi High (pH 8-9.5) -3.79 -3.58 -182.13 11 11 3 179 419.547 8 ↓
Hi High (pH 8-9.5) -3.79 -2.63 -158.58 11 11 3 179 419.547 8 ↓

Analogs

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Popular Name: C17994; Istamycin C0 C17994; Istamycin C0

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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) -2.60 -2.09 -314.55 11 8 4 136 350.504 7 ↓
Hi High (pH 8-9.5) -2.60 -4.38 -42.18 8 8 1 129 347.48 7 ↓
Hi High (pH 8-9.5) -2.60 -3.36 -113.82 9 8 2 130 348.488 7 ↓

Analogs

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Popular Name: C17995; Istamycin C C17995; Istamycin C

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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) -4.21 -2.31 -311.56 12 10 4 168 407.556 8 ↓
Hi High (pH 8-9.5) -4.21 -1.86 -98.37 10 10 2 165 405.54 8 ↓
Hi High (pH 8-9.5) -4.21 -2.14 -46.64 9 10 1 163 404.532 8 ↓

Analogs

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Popular Name: C17996; Istamycin C1 C17996; Istamycin C1

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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) -3.87 -2.08 -215.72 10 11 3 169 434.558 9 ↓
Hi High (pH 8-9.5) -3.87 -2.49 -133.6 9 11 2 168 433.55 9 ↓
Hi High (pH 8-9.5) -3.87 -1.22 -103.31 9 11 2 168 433.55 9 ↓

Analogs

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Popular Name: S-(hydroxymethyl)mycothiol S-(hydroxymethyl)mycothiol

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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) -5.02 -18.24 -26.56 11 15 0 259 516.522 9 ↓

Analogs

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Popular Name: 2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2S,6S)-6-[(1S)-1-aminoethyl]tetrahydropyran-2-yl]oxy-2,5- 2-amino-N-[(1S,2R,3R,4S,5S,6R)-4…

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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) -4.10 -4.67 -195.36 11 10 3 171 393.505 6 ↓
Hi High (pH 8-9.5) -4.10 -5.13 -44.63 9 10 1 168 391.489 6 ↓
Mid Mid (pH 6-8) -4.10 -4.73 -117.93 10 10 2 170 392.497 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2S,6R)-6-[(1S)-1-aminoethyl]tetrahydropyran-2-yl]oxy-2,5- 2-amino-N-[(1S,2R,3R,4S,5S,6R)-4…

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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) -4.10 -3.73 -175.68 11 10 3 171 393.505 6 ↓
Hi High (pH 8-9.5) -4.10 -4.93 -42.74 9 10 1 168 391.489 6 ↓
Mid Mid (pH 6-8) -4.10 -4.58 -117.03 10 10 2 170 392.497 6 ↓

Analogs

9207375
9207375
9207376
9207376
9207377
9207377
9211031
9211031

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Popular Name: N-[(2S,3R,4R,5S,6R)-2-(cyclohexoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide N-[(2S,3R,4R,5S,6R)-2-(cyclohexo…

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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) -0.56 -3.79 -11.21 4 7 0 108 303.355 4 ↓

Parameters Provided:

ring.id = 41058
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 = 41058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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