UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25500533
25500533
25702764
25702764
25748188
25748188
25748193
25748193
25748298
25748298

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Popular Name: 4-[diamino-cyano-(4-methyl-1-piperidyl)-oxo-BLAHyl]benzenesulfonamide 4-[diamino-cyano-(4-methyl-1-pip…

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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) 1.57 4.67 -25.27 6 11 0 185 492.565 3 ↓
Lo Low (pH 4.5-6) 1.57 4.83 -59.3 7 11 1 187 493.573 3 ↓

Analogs

25463550
25463550

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Popular Name: diamino-(3-fluorophenyl)-[(3R)-3-(hydroxymethyl)-1-piperidyl]-oxo-BLAHcarbonitrile diamino-(3-fluorophenyl)-[(3R)-3…

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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) 2.01 6.55 -18.34 5 9 0 145 447.474 3 ↓

Analogs

25463543
25463543

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Popular Name: diamino-(3-fluorophenyl)-[(3S)-3-(hydroxymethyl)-1-piperidyl]-oxo-BLAHcarbonitrile diamino-(3-fluorophenyl)-[(3S)-3…

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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) 2.01 6.55 -18.34 5 9 0 145 447.474 3 ↓

Analogs

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Popular Name: ethyl 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) 3.63 12.32 -21.72 4 10 0 151 499.575 6 ↓

Parameters Provided:

ring.id = 147651
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 = 147651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147651&filter.purchasability=annotated

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