UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N6-(3-morpholinopropyl)-N4-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine N6-(3-morpholinopropyl)-N4-[4-(t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 4470 0.27 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4470 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 4470 0.27 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 4470 0.27 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) 3.44 6.06 -7.75 2 7 0 72 397.401 9 ↓
Mid Mid (pH 6-8) 3.44 5.69 -36.36 3 7 1 73 398.409 9 ↓
Mid Mid (pH 6-8) 3.44 8.35 -46.32 3 7 1 73 398.409 9 ↓

Analogs

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Popular Name: N4-ethyl-N6-(3-morpholinopropyl)-N4-(m-tolyl)pyrimidine-4,5,6-triamine N4-ethyl-N6-(3-morpholinopropyl)…

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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) 2.49 7.24 -29.93 4 7 1 81 371.509 8 ↓
Mid Mid (pH 6-8) 2.49 9.51 -85.37 5 7 2 82 372.517 8 ↓
Mid Mid (pH 6-8) 2.49 6.79 -8.91 3 7 0 80 370.501 8 ↓

Parameters Provided:

ring.id = 369957
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 = 369957 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=369957&filter.purchasability=annotated

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