UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43970016
43970016
43970018
43970018

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Popular Name: (3S,4S)-N3-cyclopropyl-N3-ethyl-chromane-3,4-diamine (3S,4S)-N3-cyclopropyl-N3-ethyl-…

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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) 0.06 3.68 -40.58 3 3 1 40 233.335 3 ↓
Hi High (pH 8-9.5) 0.06 3.39 -3.32 2 3 0 38 232.327 3 ↓
Mid Mid (pH 6-8) 0.06 5.29 -32.89 3 3 1 40 233.335 3 ↓

Analogs

43982733
43982733
43982736
43982736
43982740
43982740
43982744
43982744

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Popular Name: (3R,4S)-N3-cyclopropyl-N3-ethyl-chromane-3,4-diamine (3R,4S)-N3-cyclopropyl-N3-ethyl-…

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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) 0.06 3.44 -41.68 3 3 1 40 233.335 3 ↓
Hi High (pH 8-9.5) 0.06 3.12 -3.37 2 3 0 38 232.327 3 ↓
Mid Mid (pH 6-8) 0.06 5.03 -33.71 3 3 1 40 233.335 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-cyclopropyl-N3-methyl-chromane-3,4-diamine (3S,4S)-N3-cyclopropyl-N3-methyl…

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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) -0.32 3.05 -40.94 3 3 1 40 219.308 2 ↓
Hi High (pH 8-9.5) -0.32 2.76 -3.57 2 3 0 38 218.3 2 ↓
Mid Mid (pH 6-8) -0.32 4.69 -34.7 3 3 1 40 219.308 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N3-cyclopropyl-N3-methyl-chromane-3,4-diamine (3R,4S)-N3-cyclopropyl-N3-methyl…

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) -0.32 2.44 -42.84 3 3 1 40 219.308 2 ↓
Hi High (pH 8-9.5) -0.32 2.14 -3.46 2 3 0 38 218.3 2 ↓
Mid Mid (pH 6-8) -0.32 4.48 -35.51 3 3 1 40 219.308 2 ↓

Analogs

43969793
43969793
43969795
43969795
43969797
43969797
43969799
43969799

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-cyclopropyl-N3-propyl-chromane-3,4-diamine (3S,4S)-N3-cyclopropyl-N3-propyl…

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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) 0.56 4.6 -38.75 3 3 1 40 247.362 4 ↓
Hi High (pH 8-9.5) 0.56 4.32 -3.2 2 3 0 38 246.354 4 ↓
Mid Mid (pH 6-8) 0.56 5.96 -33.14 3 3 1 40 247.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-N3-cyclopropyl-N3-propyl-chromane-3,4-diamine (3R,4S)-N3-cyclopropyl-N3-propyl…

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) 0.56 4.21 -42.2 3 3 1 40 247.362 4 ↓
Hi High (pH 8-9.5) 0.56 3.86 -3.27 2 3 0 38 246.354 4 ↓
Mid Mid (pH 6-8) 0.56 5.77 -33.96 3 3 1 40 247.362 4 ↓

Parameters Provided:

ring.id = 137970
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 = 137970 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=137970&filter.purchasability=annotated

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