UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[(6,7-dimethoxy-4-quinolyl)oxy]-1,3-benzoxaz N-[4-chloro-3-[(4-methylpiperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 101 0.24 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 101 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 10 0.28 Functional ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 0.5 0.33 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) 5.73 9.46 -86.61 3 9 2 88 562.07 8 ↓
Hi High (pH 8-9.5) 5.73 6.58 -13.15 1 9 0 85 560.054 8 ↓
Mid Mid (pH 6-8) 5.73 9.31 -85.01 3 9 2 88 562.07 8 ↓

Analogs

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Popular Name: N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-quinolyloxy)-1,3-benzoxazol-2-amine N-[4-chloro-3-[(4-methylpiperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.33 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 26 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 26 0.29 Functional ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 26 0.29 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) 6.11 10.2 -81.76 3 7 2 69 502.018 6 ↓
Hi High (pH 8-9.5) 6.11 7.32 -11.43 1 7 0 67 500.002 6 ↓
Mid Mid (pH 6-8) 6.11 10.05 -80.12 3 7 2 69 502.018 6 ↓

Analogs

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Popular Name: 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-quinolyloxy)-1,3-benzoxazol-2-am 7-chloro-N-[4-chloro-3-[(4-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.28 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 52 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 52 0.28 Functional ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 2 0.33 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) 6.72 10.3 -44.5 2 7 1 68 535.455 6 ↓
Mid Mid (pH 6-8) 6.72 10.15 -43.64 2 7 1 68 535.455 6 ↓
Mid Mid (pH 6-8) 6.72 7.84 -10.16 1 7 0 67 534.447 6 ↓

Parameters Provided:

ring.id = 139010
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 = 139010 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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