Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_grfliva8bhg6g5q7o4e0mjf563, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35765384
35765384
35765386
35765386

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-cyclopentyl-N-methyl-1-[(3S)-tetrahydrofuran-3-yl]ethane-1,2-diamine (1R)-N-cyclopentyl-N-methyl-1-[(…

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) 1.02 1.67 -45.18 3 3 1 40 213.345 4 ↓
Mid Mid (pH 6-8) 1.02 3.49 -125.87 4 3 2 41 214.353 4 ↓
Mid Mid (pH 6-8) 1.02 3.15 -32.5 3 3 1 40 213.345 4 ↓

Analogs

35765384
35765384
35765386
35765386

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-cyclopentyl-N-methyl-1-[(3S)-tetrahydrofuran-3-yl]ethane-1,2-diamine (1S)-N-cyclopentyl-N-methyl-1-[(…

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) 1.02 1.55 -44.64 3 3 1 40 213.345 4 ↓
Mid Mid (pH 6-8) 1.02 3.33 -120.15 4 3 2 41 214.353 4 ↓
Mid Mid (pH 6-8) 1.02 3.64 -31.1 3 3 1 40 213.345 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3S)-tetrahydrofuran-3-yl]methylamino]cyclopentanecarbonitrile (1S,2R)-2-[[(3S)-tetrahydrofuran…

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) 1.63 4.6 -44.59 2 3 1 50 195.286 3 ↓
Hi High (pH 8-9.5) 1.63 3.71 -7.33 1 3 0 45 194.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(3S)-tetrahydrofuran-3-yl]methylamino]cyclopentanecarbonitrile (1R,2R)-2-[[(3S)-tetrahydrofuran…

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) 1.63 4.49 -49.69 2 3 1 50 195.286 3 ↓
Hi High (pH 8-9.5) 1.63 3.38 -7.89 1 3 0 45 194.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3S)-tetrahydrofuran-3-yl]methylamino]cyclopentanecarbonitrile (1S,2S)-2-[[(3S)-tetrahydrofuran…

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) 1.63 4.48 -49.3 2 3 1 50 195.286 3 ↓
Hi High (pH 8-9.5) 1.63 3.29 -5.99 1 3 0 45 194.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(3S)-tetrahydrofuran-3-yl]methylamino]cyclopentanecarbonitrile (1R,2S)-2-[[(3S)-tetrahydrofuran…

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) 1.63 4.6 -47.43 2 3 1 50 195.286 3 ↓
Hi High (pH 8-9.5) 1.63 3.53 -8.52 1 3 0 45 194.278 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopentylamino)-2-[(3S)-tetrahydrofuran-3-yl]ethanol (2R)-2-(cyclopentylamino)-2-[(3S…

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) 1.34 1.53 -34.56 3 3 1 46 200.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopentylamino)-2-[(3S)-tetrahydrofuran-3-yl]ethanol (2S)-2-(cyclopentylamino)-2-[(3S…

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) 1.34 1.44 -35.63 3 3 1 46 200.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cyclopentylamino)-2-[(3R)-tetrahydrofuran-3-yl]ethanol (2R)-2-(cyclopentylamino)-2-[(3R…

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) 1.34 1.53 -36.97 3 3 1 46 200.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cyclopentylamino)-2-[(3R)-tetrahydrofuran-3-yl]ethanol (2S)-2-(cyclopentylamino)-2-[(3R…

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) 1.34 1.53 -35.52 3 3 1 46 200.302 4 ↓

Analogs

42428419
42428419

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]ethane-1,2-diamine N-cyclopentyl-N-[[(3S)-tetrahydr…

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) 1.03 2.03 -44.76 3 3 1 40 213.345 5 ↓
Mid Mid (pH 6-8) 1.03 3.51 -117.69 4 3 2 41 214.353 5 ↓
Mid Mid (pH 6-8) 1.03 3.12 -33.48 3 3 1 40 213.345 5 ↓

Analogs

42428418
42428418

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]ethane-1,2-diamine N-cyclopentyl-N-[[(3R)-tetrahydr…

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) 1.03 1.52 -46.34 3 3 1 40 213.345 5 ↓
Mid Mid (pH 6-8) 1.03 3.87 -120.4 4 3 2 41 214.353 5 ↓
Mid Mid (pH 6-8) 1.03 3.49 -34.06 3 3 1 40 213.345 5 ↓

Parameters Provided:

ring.id = 139677
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 = 139677 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139677&filter.purchasability=annotated

Embed Link to Results