UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[4-(chloroBLAHylidene)-1-piperidyl]carbonylamino]acetic 2-[[4-(chloroBLAHylidene)-1-pipe…

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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) 2.66 -1.78 -47.76 1 6 -1 85 410.881 2 ↓
Lo Low (pH 4.5-6) 2.66 -1.71 -63.42 2 6 0 86 411.889 2 ↓

Analogs

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Popular Name: 2-[[4-(chloroBLAHylidene)-1-piperidyl]carbonylamino]-4-methylsulfanyl-butanoic 2-[[4-(chloroBLAHylidene)-1-pipe…

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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) 2.90 -1.17 -57.96 1 6 -1 85 485.029 5 ↓
Lo Low (pH 4.5-6) 2.90 -1.09 -81.55 2 6 0 86 486.037 5 ↓

Analogs

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Popular Name: methyl 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) 4.52 0.27 -10.23 1 6 0 71 439.943 3 ↓
Lo Low (pH 4.5-6) 4.52 0.35 -42.48 2 6 1 72 440.951 3 ↓

Analogs

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Popular Name: (1S,2R,4R)-1-[[4-(chloroBLAHylidene)-1-piperidyl]sulfonylmethyl]-7,7-dimethyl-norbornan-2-ol (1S,2R,4R)-1-[[4-(chloroBLAHylid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8200 0.20 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8200 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 8200 0.20 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 8200 0.20 Binding ≤ 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) 4.99 11.3 -11.32 1 5 0 71 527.13 3 ↓
Lo Low (pH 4.5-6) 4.99 11.5 -44.94 2 5 1 72 528.138 3 ↓

Analogs

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Popular Name: 4-(chloroBLAHylidene)-N-isopropyl-piperidine-1-carboxamide 4-(chloroBLAHylidene)-N-isopropy…

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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) 5.00 11.81 -10.71 1 4 0 45 395.934 1 ↓
Lo Low (pH 4.5-6) 5.00 11.99 -43.93 2 4 1 46 396.942 1 ↓

Parameters Provided:

ring.id = 7219
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 = 7219 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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