UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35498954
35498954

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-fluoro-2-methoxy-phenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1S)-1-(5-fluoro-2-methoxy-pheny…

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) 4.50 9.12 -35.83 2 2 1 26 306.426 4 ↓
Mid Mid (pH 6-8) 4.50 8.16 -5.19 1 2 0 21 305.418 4 ↓

Analogs

35498952
35498952

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-fluoro-2-methoxy-phenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1R)-1-(5-fluoro-2-methoxy-pheny…

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) 4.50 9.39 -36.53 2 2 1 26 306.426 4 ↓
Mid Mid (pH 6-8) 4.50 8.31 -4.82 1 2 0 21 305.418 4 ↓

Analogs

35501429
35501429

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3,4-dichlorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1S)-1-(3,4-dichlorophenyl)-N-me…

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) 5.63 10.72 -42.78 2 1 1 17 327.3 3 ↓
Mid Mid (pH 6-8) 5.63 9.53 -3.27 1 1 0 12 326.292 3 ↓

Analogs

35501428
35501428

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3,4-dichlorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1R)-1-(3,4-dichlorophenyl)-N-me…

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) 5.63 10.82 -43.25 2 1 1 17 327.3 3 ↓
Mid Mid (pH 6-8) 5.63 9.6 -2.83 1 1 0 12 326.292 3 ↓

Analogs

35501794
35501794

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(2,5-dichlorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1S)-1-(2,5-dichlorophenyl)-N-me…

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) 5.63 10.59 -35.51 2 1 1 17 327.3 3 ↓
Mid Mid (pH 6-8) 5.63 9.66 -3.13 1 1 0 12 326.292 3 ↓

Analogs

35501793
35501793

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,5-dichlorophenyl)-N-methyl-1-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanamine (1R)-1-(2,5-dichlorophenyl)-N-me…

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) 5.63 10.79 -36.13 2 1 1 17 327.3 3 ↓
Mid Mid (pH 6-8) 5.63 9.81 -2.58 1 1 0 12 326.292 3 ↓

Parameters Provided:

ring.id = 17798
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 = 17798 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17798&filter.purchasability=annotated

Embed Link to Results