ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

28257375

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
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	1800	0.21	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	1800	0.21	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	1800	0.21	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	1800	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	1800	0.21	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	1800	0.21	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	1800	0.21	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	1800	0.21	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)	5.58	16.71	-59.86	0	8	-1	119	537.629	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.58	15.59	-21.57	1	8	0	116	538.637	10	↓ MOL2 SDF SMILES Flexibase

28257381

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
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	1800	0.21	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	1800	0.21	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	1800	0.21	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	1800	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	1800	0.21	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	1800	0.21	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	1800	0.21	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	1800	0.21	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)	5.58	16.77	-62.58	0	8	-1	119	537.629	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.58	15.64	-22.08	1	8	0	116	538.637	10	↓ MOL2 SDF SMILES Flexibase

28257397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	2000	0.21	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	2000	0.21	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	2000	0.21	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	2000	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2000	0.21	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	2000	0.21	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	2000	0.21	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	2000	0.21	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)	5.71	14.28	-18.98	1	7	0	99	524.654	10	↓ MOL2 SDF SMILES Flexibase

28257400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	2000	0.21	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	2000	0.21	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	2000	0.21	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	2000	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	2000	0.21	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	2000	0.21	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	2000	0.21	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	2000	0.21	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)	5.71	14.11	-19.79	1	7	0	99	524.654	10	↓ MOL2 SDF SMILES Flexibase

28257533

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	200	0.25	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.27	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	200	0.25	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	200	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	200	0.25	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	200	0.25	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	50	0.27	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	200	0.25	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)	6.16	16.93	-22.69	0	7	0	96	522.638	10	↓ MOL2 SDF SMILES Flexibase

28257539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	200	0.25	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.27	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	200	0.25	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	200	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	200	0.25	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	200	0.25	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	50	0.27	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	200	0.25	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)	6.16	17	-23.72	0	7	0	96	522.638	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11761
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 = 11761 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11761&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": "11761"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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