UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-cyclooctanamine 1-(aminomethyl)-N-(cyclopropylme…

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) 3.38 7.06 -115.48 4 2 2 32 240.435 5 ↓
Hi High (pH 8-9.5) 3.38 6.03 -45.62 3 2 1 31 239.427 5 ↓
Mid Mid (pH 6-8) 3.38 6.15 -28.72 3 2 1 30 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N2-(cyclopropylmethyl)-N2-ethyl-N1-propyl-cyclooctane-1,2-diamine (1R,2S)-N2-(cyclopropylmethyl)-N…

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) 4.65 9.66 -31.63 2 2 1 16 267.481 7 ↓
Mid Mid (pH 6-8) 4.65 10.37 -109.19 3 2 2 21 268.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N2-(cyclopropylmethyl)-N2-ethyl-N1-propyl-cyclooctane-1,2-diamine (1S,2S)-N2-(cyclopropylmethyl)-N…

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) 4.65 10.44 -28.04 2 2 1 16 267.481 7 ↓
Mid Mid (pH 6-8) 4.65 10.68 -109.73 3 2 2 21 268.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N2-(cyclopropylmethyl)-N2-ethyl-N1-propyl-cyclooctane-1,2-diamine (1R,2R)-N2-(cyclopropylmethyl)-N…

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) 4.65 10.21 -28.74 2 2 1 16 267.481 7 ↓
Mid Mid (pH 6-8) 4.65 10.64 -107.92 3 2 2 21 268.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-(cyclopropylmethyl)-N2-ethyl-N1-propyl-cyclooctane-1,2-diamine (1S,2R)-N2-(cyclopropylmethyl)-N…

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) 4.65 9.3 -27.72 2 2 1 16 267.481 7 ↓
Mid Mid (pH 6-8) 4.65 10.18 -111.47 3 2 2 21 268.489 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N1-(cyclopropylmethyl)-N1-ethyl-N2-methyl-cyclooctane-1,2-diamine (1R,2S)-N1-(cyclopropylmethyl)-N…

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) 3.77 7.42 -30.38 2 2 1 16 239.427 5 ↓
Lo Low (pH 4.5-6) 3.77 8.9 -106.81 3 2 2 21 240.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N1-(cyclopropylmethyl)-N1-ethyl-N2-methyl-cyclooctane-1,2-diamine (1S,2S)-N1-(cyclopropylmethyl)-N…

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) 3.77 8.34 -28.67 2 2 1 16 239.427 5 ↓
Lo Low (pH 4.5-6) 3.77 9.04 -108.49 3 2 2 21 240.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N2-(cyclopropylmethyl)-N1,N2-diethyl-cyclooctane-1,2-diamine (1R,2S)-N2-(cyclopropylmethyl)-N…

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) 4.15 8.9 -31.44 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 4.15 9.61 -107.22 3 2 2 21 254.462 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N2-(cyclopropylmethyl)-N1,N2-diethyl-cyclooctane-1,2-diamine (1S,2S)-N2-(cyclopropylmethyl)-N…

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) 4.15 9.66 -27.7 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 4.15 9.93 -107.22 3 2 2 21 254.462 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N2-(cyclopropylmethyl)-N1,N2-diethyl-cyclooctane-1,2-diamine (1R,2R)-N2-(cyclopropylmethyl)-N…

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) 4.15 9.62 -28.12 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 4.15 10.02 -107.58 3 2 2 21 254.462 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-(cyclopropylmethyl)-N1,N2-diethyl-cyclooctane-1,2-diamine (1S,2R)-N2-(cyclopropylmethyl)-N…

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) 4.15 8.54 -27.37 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 4.15 9.42 -109.36 3 2 2 21 254.462 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(cyclopropylmethylamino)cyclooctyl]methanol [1-(cyclopropylmethylamino)cyclo…

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) 3.32 4.84 -32.52 3 2 1 37 212.357 4 ↓

Parameters Provided:

ring.id = 324963
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 = 324963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324963&filter.purchasability=annotated

Embed Link to Results