UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

43463644
43463644
5285153
5285153
6424096
6424096

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006802 DNC006802

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Activity (Go SEA)

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 1200 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1200 0.46 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) 3.74 8.57 -7.67 1 2 0 29 232.286 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-3-phenyl-1,4-dihydroindeno[2,3-d]pyrazole 6,7-dimethoxy-3-phenyl-1,4-dihyd…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.49 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 124 0.44 Functional ≤ 10μM
Z100490-1-O ASPC1 (Pancreatic Tumour Cell Line) (cluster #1 Of 1), Other Other 6820 0.33 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 8850 0.32 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2700 0.35 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 4410 0.34 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 8400 0.32 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 1390 0.37 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1200 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 17 0.49 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 17 0.49 Binding ≤ 10μM
Z80018 Z80018 A-375 (Malignant Melanoma Cells) 8850 0.32 Functional ≤ 10μM
Z100490 Z100490 ASPC1 (Pancreatic Tumour Cell Line) 6820 0.33 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 1390 0.37 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 1200 0.38 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 2700 0.35 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 8400 0.32 Functional ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 124 0.44 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 4410 0.34 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) 3.37 7.78 -10.32 1 4 0 47 292.338 3 ↓

Parameters Provided:

ring.id = 93828
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 = 93828 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=93828&filter.purchasability=annotated

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