ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56851045

Analogs

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	8.32	-14.24	2	4	0	65	419.283	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.60	8.76	-28.59	3	4	1	66	420.291	5	↓ MOL2 SDF SMILES Flexibase

56851046

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EPHA2-1-E	Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5200	0.26	Binding ≤ 10μM
LTK-1-E	Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.25	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.40	Binding ≤ 10μM
RON-1-E	Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.33	Binding ≤ 10μM
UFO-1-E	Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic	Eukaryotes	430	0.32	Binding ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	9900	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MET_HUMAN	P08581	Hepatocyte Growth Factor Receptor, Human	9.3	0.40	Binding ≤ 1μM
RON_HUMAN	Q04912	Macrophage-stimulating Protein Receptor, Human	230	0.33	Binding ≤ 1μM
UFO_HUMAN	P30530	Tyrosine-protein Kinase Receptor UFO, Human	430	0.32	Binding ≤ 1μM
EPHA2_HUMAN	P29317	Ephrin Type-A Receptor 2, Human	5200	0.26	Binding ≤ 10μM
MET_HUMAN	P08581	Hepatocyte Growth Factor Receptor, Human	9.3	0.40	Binding ≤ 10μM
LTK_HUMAN	P29376	Leukocyte Tyrosine Kinase Receptor, Human	10000	0.25	Binding ≤ 10μM
RON_HUMAN	Q04912	Macrophage-stimulating Protein Receptor, Human	230	0.33	Binding ≤ 10μM
UFO_HUMAN	P30530	Tyrosine-protein Kinase Receptor UFO, Human	430	0.32	Binding ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	300	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	8.53	-12.13	2	4	0	65	419.283	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.60	8.97	-41.73	3	4	1	66	420.291	5	↓ MOL2 SDF SMILES Flexibase

56851047

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	8.53	-12.15	2	4	0	65	419.283	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.60	8.97	-41.69	3	4	1	66	420.291	5	↓ MOL2 SDF SMILES Flexibase

56851048

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EPHA2-1-E	Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5200	0.26	Binding ≤ 10μM
LTK-1-E	Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.25	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.40	Binding ≤ 10μM
RON-1-E	Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.33	Binding ≤ 10μM
UFO-1-E	Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic	Eukaryotes	430	0.32	Binding ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	9900	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MET_HUMAN	P08581	Hepatocyte Growth Factor Receptor, Human	9.3	0.40	Binding ≤ 1μM
RON_HUMAN	Q04912	Macrophage-stimulating Protein Receptor, Human	230	0.33	Binding ≤ 1μM
UFO_HUMAN	P30530	Tyrosine-protein Kinase Receptor UFO, Human	430	0.32	Binding ≤ 1μM
EPHA2_HUMAN	P29317	Ephrin Type-A Receptor 2, Human	5200	0.26	Binding ≤ 10μM
MET_HUMAN	P08581	Hepatocyte Growth Factor Receptor, Human	9.3	0.40	Binding ≤ 10μM
LTK_HUMAN	P29376	Leukocyte Tyrosine Kinase Receptor, Human	10000	0.25	Binding ≤ 10μM
RON_HUMAN	Q04912	Macrophage-stimulating Protein Receptor, Human	230	0.33	Binding ≤ 10μM
UFO_HUMAN	P30530	Tyrosine-protein Kinase Receptor UFO, Human	430	0.32	Binding ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	300	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	8.32	-14.31	2	4	0	65	419.283	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.60	8.76	-28.61	3	4	1	66	420.291	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 169309
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 = 169309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=169309&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "169309"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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