ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13684169

Analogs

38605016

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MLTK-1-E	Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2340	0.32	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	22	0.43	Binding ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	668	0.35	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.39	Functional ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	96	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	22	0.43	Binding ≤ 1μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	668	0.35	Binding ≤ 1μM
MLTK_HUMAN	Q9NYL2	Mixed Lineage Kinase 7, Human	2340	0.32	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	22	0.43	Binding ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	668	0.35	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	29	0.42	Functional ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	96	0.39	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)	2.78	10.72	-16.53	0	5	0	49	329.407	2	↓ MOL2 SDF SMILES Flexibase

13684172

Analogs

38605016

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MLTK-1-E	Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1310	0.34	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	75	0.42	Binding ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	395	0.37	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.47	Functional ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	75	0.42	Binding ≤ 1μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	395	0.37	Binding ≤ 1μM
MLTK_HUMAN	Q9NYL2	Mixed Lineage Kinase 7, Human	1310	0.34	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	75	0.42	Binding ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	395	0.37	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	32	0.44	Functional ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	32	0.44	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)	2.72	10.13	-16.4	0	5	0	49	315.38	2	↓ MOL2 SDF SMILES Flexibase

13684176

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MLTK-1-E	Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	708	0.32	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	0.37	Binding ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	352	0.33	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	0.37	Functional ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	371	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MLTK_HUMAN	Q9NYL2	Mixed Lineage Kinase 7, Human	708	0.32	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	79	0.37	Binding ≤ 1μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	352	0.33	Binding ≤ 1μM
MLTK_HUMAN	Q9NYL2	Mixed Lineage Kinase 7, Human	708	0.32	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	79	0.37	Binding ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	352	0.33	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	371	0.33	Functional ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	371	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)	2.36	8.46	-18.4	1	6	0	69	359.433	5	↓ MOL2 SDF SMILES Flexibase

13684177

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	122	0.30	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	274	0.29	Functional ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	274	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	122	0.30	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	122	0.30	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	100	0.31	Functional ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	274	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	15.07	-49.62	1	6	1	53	429.592	8	↓ MOL2 SDF SMILES Flexibase

13684186

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	398	0.31	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	104	0.34	Functional ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	1001	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	398	0.31	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	398	0.31	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	1001	0.29	Functional ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	1001	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	13.13	-52.26	1	6	1	53	387.511	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 226422
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 = 226422 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226422&filter.purchasability=annotated

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<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": "226422"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

Analogs

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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