ZINC 12

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)	3.25	8.25	-32.51	3	5	1	62	324.404	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.9	-11.16	2	5	0	61	323.396	4	↓ MOL2 SDF SMILES Flexibase

64548546

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	100	0.52	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	260	0.49	Functional ≤ 10μM
Z80485-5-O	SK-MEL-28 (Melanoma Cells) (cluster #5 Of 6), Other	Other	180	0.50	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	54	0.54	Functional ≤ 10μM
Z80928-5-O	HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other	Other	120	0.51	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	75	0.52	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	53.7031796	0.54	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	120	0.51	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	75	0.52	Functional ≤ 10μM
Z80354	Z80354	OVCAR-3 (Ovarian Adenocarcinoma Cells)	100	0.52	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	260	0.49	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	180	0.50	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)	4.37	8.95	-7.27	2	2	0	39	248.329	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	9.41	-26.07	3	2	1	40	249.337	1	↓ MOL2 SDF SMILES Flexibase

64548681

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	270	0.44	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	580	0.42	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	750	0.41	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	129	0.46	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	520	0.42	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	440	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	128.824955	0.46	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	520	0.42	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	440	0.42	Functional ≤ 10μM
Z80354	Z80354	OVCAR-3 (Ovarian Adenocarcinoma Cells)	270	0.44	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	580	0.42	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	750	0.41	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)	3.17	6.75	-10.36	2	4	0	57	280.327	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	7.09	-31.4	3	4	1	59	281.335	3	↓ MOL2 SDF SMILES Flexibase

64549429

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80354-1-O	OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other	Other	380	0.41	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	1250	0.38	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	910	0.38	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	437	0.40	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	780	0.39	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	540	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	436.515832	0.40	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	780	0.39	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	540	0.40	Functional ≤ 10μM
Z80354	Z80354	OVCAR-3 (Ovarian Adenocarcinoma Cells)	380	0.41	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	1250	0.38	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	910	0.38	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)	3.57	7.51	-9.72	2	4	0	57	294.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	8	-30.64	3	4	1	59	295.362	3	↓ MOL2 SDF SMILES Flexibase

64549430

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	10000	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	10000	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)	4.00	9.9	-26.69	3	3	1	43	278.379	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	9.45	-7.7	2	3	0	42	277.371	2	↓ MOL2 SDF SMILES Flexibase

64549651

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	10000	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	10000	0.35	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)	3.60	9.02	-27.32	3	3	1	43	264.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.69	-8.09	2	3	0	42	263.344	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366599
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 366599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "ring.id": "366599"        

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</script>

ZINC 12

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