UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(Z)-[(2S)-2-phenylchroman-4-ylidene]amino]thiourea [(Z)-[(2S)-2-phenylchroman-4-yli…

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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) 3.14 8.13 -10.61 3 4 0 60 297.383 3 ↓

Analogs

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Popular Name: [(Z)-[(2R)-2-phenylchroman-4-ylidene]amino]thiourea [(Z)-[(2R)-2-phenylchroman-4-yli…

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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) 3.14 8.12 -10.57 3 4 0 60 297.383 3 ↓

Analogs

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Popular Name: 1-tert-butyl-3-[(E)-[(2R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-ylidene]amino]thiourea 1-tert-butyl-3-[(E)-[(2R)-7-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 8900 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 8900 0.26 Functional ≤ 10μM

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) 3.72 4.68 -11.36 4 6 0 86 385.489 5 ↓

Analogs

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Popular Name: N'-methyl-N-[[(2S)-2-phenylchroman-4-ylidene]amino]-1-sulfanyl-formamidine N'-methyl-N-[[(2S)-2-phenylchrom…

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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) 3.52 9.05 -10.61 2 4 0 46 311.41 4 ↓

Parameters Provided:

ring.id = 159521
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 = 159521 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=159521&filter.purchasability=annotated

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