UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42559850
42559850
42559853
42559853
42593564
42593564
42593566
42593566
42781940
42781940

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-ethyl-cyclopropanamine N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,…

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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) 3.66 8.51 -104.99 3 2 2 21 224.392 4 ↓
Hi High (pH 8-9.5) 3.66 6.32 -29.37 2 2 1 20 223.384 4 ↓
Hi High (pH 8-9.5) 3.66 7.31 -28.59 2 2 1 16 223.384 4 ↓

Analogs

42559850
42559850
42559853
42559853
42593564
42593564
42593566
42593566
42781940
42781940

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-ethyl-cyclopropanamine N-[[(2R,3aS,7aS)-2,3,3a,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) 3.66 7.8 -105.32 3 2 2 21 224.392 4 ↓
Hi High (pH 8-9.5) 3.66 5.86 -33.1 2 2 1 20 223.384 4 ↓
Hi High (pH 8-9.5) 3.66 6.56 -31.51 2 2 1 16 223.384 4 ↓

Analogs

42559850
42559850
42559853
42559853
42593564
42593564
42593566
42593566
42781940
42781940

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-methyl-cyclopropanamine N-[[(2S,3aS,7aS)-2,3,3a,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) 3.28 7.79 -108.76 3 2 2 21 210.365 3 ↓
Hi High (pH 8-9.5) 3.28 5.22 -31.11 2 2 1 20 209.357 3 ↓
Hi High (pH 8-9.5) 3.28 6.61 -29.72 2 2 1 16 209.357 3 ↓

Analogs

42559850
42559850
42559853
42559853
42593564
42593564
42593566
42593566
42781940
42781940

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-methyl-cyclopropanamine N-[[(2R,3aS,7aS)-2,3,3a,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) 3.28 7.64 -109.05 3 2 2 21 210.365 3 ↓
Hi High (pH 8-9.5) 3.28 5.65 -29.81 2 2 1 20 209.357 3 ↓
Hi High (pH 8-9.5) 3.28 6.39 -30.73 2 2 1 16 209.357 3 ↓

Analogs

42559850
42559850
42559853
42559853
42593564
42593564
42593566
42593566
42781940
42781940

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-propyl-cyclopropanamine N-[[(2S,3aS,7aS)-2,3,3a,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) 4.16 9.2 -110.21 3 2 2 21 238.419 5 ↓
Hi High (pH 8-9.5) 4.16 8.02 -29.13 2 2 1 16 237.411 5 ↓
Hi High (pH 8-9.5) 4.16 6.81 -29.23 2 2 1 20 237.411 5 ↓

Analogs

42559850
42559850
42559853
42559853
42593564
42593564
42593566
42593566
42781940
42781940

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-propyl-cyclopropanamine N-[[(2R,3aS,7aS)-2,3,3a,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) 4.16 8.51 -106.86 3 2 2 21 238.419 5 ↓
Hi High (pH 8-9.5) 4.16 7.26 -31.95 2 2 1 16 237.411 5 ↓
Hi High (pH 8-9.5) 4.16 6.59 -33.18 2 2 1 20 237.411 5 ↓

Parameters Provided:

ring.id = 138085
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 = 138085 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=138085&filter.purchasability=annotated

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