ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

1376621

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
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	500	0.28	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	4800	0.24	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	400	0.29	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	7500	0.23	Functional ≤ 10μM
Z80933-1-O	HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	2400	0.25	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	5200	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008	Z80008	5637 (Epithelial Bladder Carcinoma Cells)	500	0.28	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	6900	0.23	Functional ≤ 10μM
Z80933	Z80933	HEY (Ovarian Carcinoma Cells)	2400	0.25	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	4800	0.24	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	5200	0.24	Functional ≤ 10μM
Z80711	Z80711	NCI/ADR-RES (Breast Carcinoma Cells)	400	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)	4.64	4.47	-17.4	1	4	0	49	432.417	6	↓ MOL2 SDF SMILES Flexibase

1376622

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
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	500	0.28	Functional ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	4800	0.24	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	400	0.29	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	7500	0.23	Functional ≤ 10μM
Z80933-1-O	HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	2400	0.25	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	5200	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008	Z80008	5637 (Epithelial Bladder Carcinoma Cells)	500	0.28	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	6900	0.23	Functional ≤ 10μM
Z80933	Z80933	HEY (Ovarian Carcinoma Cells)	2400	0.25	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	4800	0.24	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	5200	0.24	Functional ≤ 10μM
Z80711	Z80711	NCI/ADR-RES (Breast Carcinoma Cells)	400	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)	4.64	4.25	-17.01	1	4	0	49	432.417	6	↓ MOL2 SDF SMILES Flexibase

1376649

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
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	600	0.27	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	7200	0.22	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	200	0.29	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	8800	0.22	Functional ≤ 10μM
Z80933-1-O	HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	5200	0.23	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	6300	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008	Z80008	5637 (Epithelial Bladder Carcinoma Cells)	600	0.27	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	8800	0.22	Functional ≤ 10μM
Z80933	Z80933	HEY (Ovarian Carcinoma Cells)	5200	0.23	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	7200	0.22	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	6300	0.23	Functional ≤ 10μM
Z80711	Z80711	NCI/ADR-RES (Breast Carcinoma Cells)	200	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)	4.51	4.61	-17.24	1	5	0	59	444.453	7	↓ MOL2 SDF SMILES Flexibase

1376650

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
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	600	0.27	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	7200	0.22	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	200	0.29	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	8800	0.22	Functional ≤ 10μM
Z80933-1-O	HEY (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	5200	0.23	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	6300	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80008	Z80008	5637 (Epithelial Bladder Carcinoma Cells)	600	0.27	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	8800	0.22	Functional ≤ 10μM
Z80933	Z80933	HEY (Ovarian Carcinoma Cells)	5200	0.23	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	7200	0.22	Functional ≤ 10μM
Z81245	Z81245	MDA-MB-435 (Breast Carcinoma Cells)	6300	0.23	Functional ≤ 10μM
Z80711	Z80711	NCI/ADR-RES (Breast Carcinoma Cells)	200	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)	4.51	4.19	-17.08	1	5	0	59	444.453	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224433
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 = 224433 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224433&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": "224433"        

    });
</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

Permalink

Embed Link to Results