UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[[(4R)-4,5,6,7-tetrahy…

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) 1.91 8.16 -64.26 1 4 -1 69 306.407 3 ↓
Lo Low (pH 4.5-6) 1.91 6.78 -12.53 2 4 0 66 307.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[[(4S)-4,5,6,7-tetrahy…

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) 1.91 7.83 -60.24 1 4 -1 69 306.407 3 ↓
Lo Low (pH 4.5-6) 1.91 6.46 -11.7 2 4 0 66 307.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[[(4R)-4,5,6,7-tetrahy…

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) 1.91 9.06 -60.7 1 4 -1 69 306.407 3 ↓
Lo Low (pH 4.5-6) 1.91 7.04 -11.83 2 4 0 66 307.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[[(4S)-4,5,6,7-tetrahy…

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) 1.91 8.77 -61.06 1 4 -1 69 306.407 3 ↓
Lo Low (pH 4.5-6) 1.91 6.77 -12.04 2 4 0 66 307.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexanecarboxamide 4-amino-N-[(4R)-4,5,6,7-tetrahyd…

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) 0.68 5.08 -51.35 4 3 1 57 279.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexanecarboxamide 4-amino-N-[(4S)-4,5,6,7-tetrahyd…

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) 0.68 4.92 -50.91 4 3 1 57 279.429 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexanecarboxamide 1-amino-N-[(4R)-4,5,6,7-tetrahyd…

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) 1.89 5.02 -50.2 4 3 1 57 279.429 2 ↓
Mid Mid (pH 6-8) 1.89 4.74 -6.66 3 3 0 55 278.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexanecarboxamide 1-amino-N-[(4S)-4,5,6,7-tetrahyd…

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) 1.89 4.86 -50.67 4 3 1 57 279.429 2 ↓
Mid Mid (pH 6-8) 1.89 4.58 -6.7 3 3 0 55 278.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyano-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexanecarboxamide 1-cyano-N-[(4R)-4,5,6,7-tetrahyd…

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) 2.61 7.67 -9.09 1 3 0 53 288.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyano-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexanecarboxamide 1-cyano-N-[(4S)-4,5,6,7-tetrahyd…

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) 2.61 7.51 -7.63 1 3 0 53 288.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-carbamothioyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexanecarboxamide 1-carbamothioyl-N-[(4R)-4,5,6,7-…

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) 1.74 6.46 -6.64 3 3 0 55 322.499 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-carbamothioyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]cyclohexanecarboxamide 1-carbamothioyl-N-[(4S)-4,5,6,7-…

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) 1.74 6.11 -6.78 3 3 0 55 322.499 3 ↓

Parameters Provided:

ring.id = 211891
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 = 211891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=211891&filter.purchasability=annotated

Embed Link to Results