UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

61721396
61721396
61721397
61721397
61721398
61721398
61721399
61721399
40384
40384

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-(4-pyridylmethyl)piperazine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[4-(4-pyridylmethyl)pi…

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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) 0.01 5.17 -56.76 0 6 -1 77 288.327 4 ↓
Mid Mid (pH 6-8) 0.01 7.4 -75.61 1 6 0 78 289.335 4 ↓
Lo Low (pH 4.5-6) 0.01 5.44 -60.71 2 6 1 75 290.343 4 ↓

Analogs

61721396
61721396
61721397
61721397
61721398
61721398
61721399
61721399
40384
40384

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-(4-pyridylmethyl)piperazine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[4-(4-pyridylmethyl)pi…

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) 0.01 5.25 -49.73 0 6 -1 77 288.327 4 ↓
Mid Mid (pH 6-8) 0.01 7.47 -76.15 1 6 0 78 289.335 4 ↓
Lo Low (pH 4.5-6) 0.01 5.49 -53.27 2 6 1 75 290.343 4 ↓

Analogs

61721396
61721396
61721397
61721397
61721398
61721398
61721399
61721399
40384
40384

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[4-(4-pyridylmethyl)piperazine-1-carbonyl]cyclopropanecarboxylic (1R,2R)-2-[4-(4-pyridylmethyl)pi…

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) 0.01 5.26 -50.27 0 6 -1 77 288.327 4 ↓
Mid Mid (pH 6-8) 0.01 7.49 -79.49 1 6 0 78 289.335 4 ↓
Lo Low (pH 4.5-6) 0.01 5.49 -54.6 2 6 1 75 290.343 4 ↓

Analogs

61721396
61721396
61721397
61721397
61721398
61721398
61721399
61721399
40384
40384

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[4-(4-pyridylmethyl)piperazine-1-carbonyl]cyclopropanecarboxylic (1R,2S)-2-[4-(4-pyridylmethyl)pi…

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) 0.01 5.17 -55.8 0 6 -1 77 288.327 4 ↓
Mid Mid (pH 6-8) 0.01 7.39 -63.71 1 6 0 78 289.335 4 ↓
Lo Low (pH 4.5-6) 0.01 5.45 -59.65 2 6 1 75 290.343 4 ↓

Parameters Provided:

ring.id = 206601
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 = 206601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=206601&filter.purchasability=annotated

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