UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(4R)-chroman-4-yl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(4R)-chroman-4-yl]am…

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) 1.97 6.5 -8.93 1 3 0 45 242.322 2 ↓
Mid Mid (pH 6-8) 1.97 7.29 -43.19 2 3 1 50 243.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(4S)-chroman-4-yl]amino]cyclopentanecarbonitrile (1S,2R)-2-[[(4S)-chroman-4-yl]am…

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) 1.97 6.15 -8.89 1 3 0 45 242.322 2 ↓
Mid Mid (pH 6-8) 1.97 7.08 -43.84 2 3 1 50 243.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4R)-chroman-4-yl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(4R)-chroman-4-yl]am…

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) 1.97 6.19 -8.1 1 3 0 45 242.322 2 ↓
Mid Mid (pH 6-8) 1.97 6.44 -50.73 2 3 1 50 243.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4S)-chroman-4-yl]amino]cyclopentanecarbonitrile (1S,2S)-2-[[(4S)-chroman-4-yl]am…

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) 1.97 6.06 -8.54 1 3 0 45 242.322 2 ↓
Mid Mid (pH 6-8) 1.97 7.09 -50.75 2 3 1 50 243.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-bromo-N-cyclopentyl-chroman-4-amine (4R)-6-bromo-N-cyclopentyl-chrom…

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) 3.10 7.54 -39.05 2 2 1 26 297.216 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-bromo-N-cyclopentyl-chroman-4-amine (4S)-6-bromo-N-cyclopentyl-chrom…

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) 3.10 7.31 -39.7 2 2 1 26 297.216 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-cyclopentyl-6-methoxy-chroman-4-amine (4R)-N-cyclopentyl-6-methoxy-chr…

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) 2.35 6.2 -38.07 2 3 1 35 248.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-cyclopentyl-6-methoxy-chroman-4-amine (4S)-N-cyclopentyl-6-methoxy-chr…

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) 2.35 5.99 -38.6 2 3 1 35 248.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6,8-dichloro-N-cyclopentyl-chroman-4-amine (4R)-6,8-dichloro-N-cyclopentyl-…

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) 3.58 7.98 -43.07 2 2 1 26 287.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6,8-dichloro-N-cyclopentyl-chroman-4-amine (4S)-6,8-dichloro-N-cyclopentyl-…

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) 3.58 7.77 -43.89 2 2 1 26 287.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S)-4-(cyclopentylamino)chroman-4-yl]methanol [(4S)-4-(cyclopentylamino)chroma…

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) 2.66 3.43 -38.44 3 3 1 46 248.346 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R)-4-(cyclopentylamino)chroman-4-yl]methanol [(4R)-4-(cyclopentylamino)chroma…

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) 2.66 3.64 -38.56 3 3 1 46 248.346 3 ↓

Parameters Provided:

ring.id = 156323
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 = 156323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156323&filter.purchasability=annotated

Embed Link to Results