UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]imidazole-2-carbaldehyde 4,5,6,7,8,9,10,11,12,13-decahydr…

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) 4.09 6.69 -12.38 1 3 0 46 234.343 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]imidazol-2-ylmethanol 4,5,6,7,8,9,10,11,12,13-decahydr…

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) 3.64 4.97 -27.85 3 3 1 50 237.367 1 ↓
Mid Mid (pH 6-8) 3.64 4.46 -6.44 2 3 0 49 236.359 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]imidazol-2-ylmethanamine 4,5,6,7,8,9,10,11,12,13-decahydr…

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) 3.49 5.37 -26.96 4 3 1 56 236.383 1 ↓
Hi High (pH 8-9.5) 3.49 4.62 -6.81 3 3 0 55 235.375 1 ↓
Mid Mid (pH 6-8) 3.49 5.74 -116.22 5 3 2 58 237.391 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[d]imidazol-2-yl)-N-methyl-methanamine 1-(4,5,6,7,8,9,10,11,12,13-decah…

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) 3.86 6.37 -26.79 3 3 1 42 250.41 2 ↓
Hi High (pH 8-9.5) 3.86 5.56 -4.97 2 3 0 41 249.402 2 ↓
Mid Mid (pH 6-8) 3.86 6.99 -39.79 3 3 1 45 250.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[d]imidazol-2-ylmethyl)ethanamine N-(4,5,6,7,8,9,10,11,12,13-decah…

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) 4.24 7.3 -27.01 3 3 1 42 264.437 3 ↓
Hi High (pH 8-9.5) 4.24 6.49 -4.76 2 3 0 41 263.429 3 ↓
Mid Mid (pH 6-8) 4.24 7.84 -38.94 3 3 1 45 264.437 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[d]imidazol-2-ylmethyl)propan-1-amine N-(4,5,6,7,8,9,10,11,12,13-decah…

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) 4.74 9.41 -112.47 4 3 2 47 279.472 4 ↓
Hi High (pH 8-9.5) 4.74 8.07 -27.27 3 3 1 42 278.464 4 ↓
Hi High (pH 8-9.5) 4.74 7.25 -4.64 2 3 0 41 277.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[d]imidazol-2-ylmethyl)propan-2-amine N-(4,5,6,7,8,9,10,11,12,13-decah…

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) 4.53 7.97 -27.04 3 3 1 42 278.464 3 ↓
Hi High (pH 8-9.5) 4.53 7.18 -4.61 2 3 0 41 277.456 3 ↓
Mid Mid (pH 6-8) 4.53 8.37 -36.86 3 3 1 45 278.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]imidazol-2-ylmethyl)cyclopropanamine N-(4,5,6,7,8,9,10,11,12,13-decah…

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) 4.23 9.23 -109.01 4 3 2 47 277.456 3 ↓
Hi High (pH 8-9.5) 4.23 7.94 -27.11 3 3 1 42 276.448 3 ↓
Hi High (pH 8-9.5) 4.23 7.18 -6.18 2 3 0 41 275.44 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[d]imidazol-2-ylmethyl)-2-methyl-propan-2-amine N-(4,5,6,7,8,9,10,11,12,13-decah…

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) 5.05 8.38 -27 3 3 1 42 292.491 3 ↓
Hi High (pH 8-9.5) 5.05 7.57 -4.48 2 3 0 41 291.483 3 ↓
Mid Mid (pH 6-8) 5.05 8.8 -35.2 3 3 1 45 292.491 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[d]imidazol-2-ylmethyl)-2-methyl-propan-1-amine N-(4,5,6,7,8,9,10,11,12,13-decah…

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) 4.98 10.12 -113.51 4 3 2 47 293.499 4 ↓
Hi High (pH 8-9.5) 4.98 8.09 -4.47 2 3 0 41 291.483 4 ↓
Hi High (pH 8-9.5) 4.98 8.9 -27.57 3 3 1 42 292.491 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9,10,11,12,13-decahydro-3H-cyclododeca[d]imidazol-2-ylmethyl)-2-methoxy-ethanamine N-(4,5,6,7,8,9,10,11,12,13-decah…

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) 3.85 6.46 -27.25 3 4 1 51 294.463 5 ↓
Hi High (pH 8-9.5) 3.85 5.64 -6.52 2 4 0 50 293.455 5 ↓
Mid Mid (pH 6-8) 3.85 6.98 -40.23 3 4 1 55 294.463 5 ↓

Parameters Provided:

ring.id = 324546
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 = 324546 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324546&filter.purchasability=annotated

Embed Link to Results