ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

44830343

Analogs

45329188

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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)	-0.45	8.94	-80.57	2	9	0	116	405.382	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	6.6	-50.9	1	9	-1	115	404.374	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.20	8.68	-118.34	2	9	0	122	405.382	2	↓ MOL2 SDF SMILES Flexibase

64548719

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	3000	0.20	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	10000	0.18	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	5000	0.20	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	5000	0.20	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	5000	0.20	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	3000	0.20	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	10000	0.18	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	5000	0.20	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)	4.84	15.81	-49.57	2	7	1	68	529.721	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.84	13.47	-11.73	1	7	0	67	528.713	13	↓ MOL2 SDF SMILES Flexibase

64548873

Analogs

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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)	1.99	14.61	-58.34	1	9	1	92	490.552	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	12.27	-20.03	0	9	0	90	489.544	10	↓ MOL2 SDF SMILES Flexibase

64549421

Analogs

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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)	3.00	16.17	-58.3	1	9	1	92	518.606	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	13.83	-20	0	9	0	90	517.598	12	↓ MOL2 SDF SMILES Flexibase

64549618

Analogs

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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)	4.01	17.73	-58.19	1	9	1	92	546.66	14	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	15.39	-19.89	0	9	0	90	545.652	14	↓ MOL2 SDF SMILES Flexibase

64549826

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	3000	0.19	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5000	0.19	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	3000	0.19	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	5000	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	5000	0.19	Functional ≤ 10μM
Z80211	Z80211	LoVo (Colon Adenocarcinoma Cells)	3000	0.19	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	5000	0.19	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	3000	0.19	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)	5.85	17.37	-49.54	2	7	1	68	557.775	15	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.85	15.04	-11.67	1	7	0	67	556.767	15	↓ MOL2 SDF SMILES Flexibase

40442517

Analogs

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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)	0.37	11.05	-53.09	1	7	1	65	390.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	8.72	-14.74	0	7	0	64	389.427	4	↓ MOL2 SDF SMILES Flexibase

40442518

Analogs

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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)	0.37	10.71	-52.35	1	7	1	65	390.435	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	8.38	-13.84	0	7	0	64	389.427	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13270
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 = 13270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13270&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": "13270"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results