ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66066003

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
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	100	0.35	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	450	0.32	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	1200	0.30	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	600	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80874	Z80874	CEM (T-cell Leukemia)	1200	0.30	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	1100	0.30	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	100	0.35	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	450	0.32	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)	1.35	3.16	-105.47	8	7	2	127	380.448	6	↓ MOL2 SDF SMILES Flexibase

66066004

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
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	120	0.32	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	150	0.32	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	150	0.32	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	800	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80874	Z80874	CEM (T-cell Leukemia)	150	0.32	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	1600	0.27	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	120	0.32	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	150	0.32	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)	3.31	6.91	-95.7	6	7	2	105	408.502	8	↓ MOL2 SDF SMILES Flexibase

66066005

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
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	600	0.27	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	510	0.28	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	440	0.28	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	7500	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80874	Z80874	CEM (T-cell Leukemia)	440	0.28	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	2600	0.24	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	600	0.27	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	510	0.28	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)	3.80	11.03	-88.08	4	7	2	80	436.556	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.53	-42.45	3	7	1	79	435.548	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	8.52	-47.26	3	7	1	79	435.548	8	↓ MOL2 SDF SMILES Flexibase

66066006

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
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	800	0.25	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	420	0.26	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	740	0.25	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	800	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80874	Z80874	CEM (T-cell Leukemia)	740	0.25	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	800	0.25	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	800	0.25	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	420	0.26	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)	1.34	2.08	-92.86	8	9	2	145	468.554	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 465903
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 = 465903 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=465903&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": "465903"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results