UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.75 -2.01 -114.47 10 10 2 166 425.53 10 ↓
Hi High (pH 8-9.5) -1.75 -2.31 -53.93 9 10 1 165 424.522 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.75 -2.72 -113.12 10 10 2 166 425.53 10 ↓
Hi High (pH 8-9.5) -1.75 -3.02 -52.79 9 10 1 165 424.522 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.75 -2.13 -115.31 10 10 2 166 425.53 10 ↓
Hi High (pH 8-9.5) -1.75 -2.4 -55.46 9 10 1 165 424.522 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.75 -3.25 -113.92 10 10 2 166 425.53 10 ↓
Hi High (pH 8-9.5) -1.75 -3.55 -54.59 9 10 1 165 424.522 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.76 -0.91 -40.65 6 7 1 110 296.347 4 ↓
Hi High (pH 8-9.5) -0.76 -1.29 -9.2 5 7 0 108 295.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.76 -1.56 -50.3 6 7 1 110 296.347 4 ↓
Hi High (pH 8-9.5) -0.76 -1.94 -8.04 5 7 0 108 295.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.76 -1.45 -50.63 6 7 1 110 296.347 4 ↓
Hi High (pH 8-9.5) -0.76 -1.83 -11.9 5 7 0 108 295.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.76 -2.03 -48.3 6 7 1 110 296.347 4 ↓
Hi High (pH 8-9.5) -0.76 -2.42 -10.4 5 7 0 108 295.339 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.98 -11.98 4 8 0 111 477.646 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.27 -13.19 4 8 0 111 477.646 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.48 -12.1 4 8 0 111 477.646 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.74 -13.09 4 8 0 111 477.646 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,6-diamino-N-[[(3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]hexanamide (2R)-2,6-diamino-N-[[(3S,4R,5S,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -3.43 -7.41 -109.51 11 8 2 149 291.396 7 ↓
Hi High (pH 8-9.5) -3.43 -7.71 -49.79 10 8 1 147 290.388 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,6-diamino-N-[[(3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]hexanamide (2R)-2,6-diamino-N-[[(3S,4R,5S,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -3.43 -7.83 -105.59 11 8 2 149 291.396 7 ↓
Hi High (pH 8-9.5) -3.43 -8.12 -47.33 10 8 1 147 290.388 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,6-diamino-N-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]hexanamide (2R)-2,6-diamino-N-[[(3S,4R,5R,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -3.43 -8.26 -104.12 11 8 2 149 291.396 7 ↓
Hi High (pH 8-9.5) -3.43 -8.56 -46.76 10 8 1 147 290.388 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2,6-diamino-N-[[(3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]hexanamide (2R)-2,6-diamino-N-[[(3S,4R,5R,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -3.43 -8.31 -107.91 11 8 2 149 291.396 7 ↓
Hi High (pH 8-9.5) -3.43 -8.61 -49.44 10 8 1 147 290.388 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.05 6.67 -14.03 4 8 0 111 475.545 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.05 5.95 -13.06 4 8 0 111 475.545 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.05 6.32 -15.12 4 8 0 111 475.545 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl benzyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.05 5.42 -15.06 4 8 0 111 475.545 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]-4-phenyl-benzamide N-[[(3S,4R,5S,6R)-4,5-dihydroxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.36 1.26 -12.71 5 6 0 94 341.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]-4-phenyl-benzamide N-[[(3S,4R,5S,6S)-4,5-dihydroxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.36 0.86 -10.09 5 6 0 94 341.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]-4-phenyl-benzamide N-[[(3S,4R,5R,6R)-4,5-dihydroxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.36 0.43 -10.35 5 6 0 94 341.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]-4-phenyl-benzamide N-[[(3S,4R,5R,6S)-4,5-dihydroxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.36 0.25 -10.56 5 6 0 94 341.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-hexahydropyridazin-3-yl]methyl]-4-phenyl-benzamide N-[[(3R,4S,5S,6R)-4,5-dihydroxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FUCO-2-E Alpha-L-fucosidase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 8600 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FUCO_BOVIN Q2KIM0 Alpha-L-fucosidase 1, Bovin 1000 0.34 Binding ≤ 1μM
FUCO_BOVIN Q2KIM0 Alpha-L-fucosidase 1, Bovin 1000 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) 1.36 0.29 -10.46 5 6 0 94 341.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6R)-6-methyl-2-phenyl-hexahydropyridazin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]dia [(6R)-6-methyl-2-phenyl-hexahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.67 10.49 -47.88 1 6 1 46 354.478 2 ↓
Hi High (pH 8-9.5) 2.67 8.27 -12.83 0 6 0 45 353.47 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(6S)-6-methyl-2-phenyl-hexahydropyridazin-1-yl]-(5-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]dia [(6S)-6-methyl-2-phenyl-hexahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.67 10.47 -47.25 1 6 1 46 354.478 2 ↓
Hi High (pH 8-9.5) 2.67 8.25 -12.05 0 6 0 45 353.47 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: butyl-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]BLAHone butyl-[[4-[2-(1H-tetrazol-5-yl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 13.19 -60.68 0 9 -1 94 507.622 7 ↓
Mid Mid (pH 6-8) 4.82 13.42 -63.73 1 9 0 95 508.63 7 ↓
Lo Low (pH 4.5-6) 4.82 13.43 -38.4 2 9 1 97 509.638 7 ↓

Parameters Provided:

ring.id = 39875
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 = 39875 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39875&filter.purchasability=annotated

Embed Link to Results