ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

5561957

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)	1.60	5.82	-9.77	1	4	0	54	233.296	2	↓ MOL2 SDF SMILES Flexibase

5562371

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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)	2.05	7.04	-7.63	1	4	0	54	259.334	4	↓ MOL2 SDF SMILES Flexibase

6051260

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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)	2.96	8.02	-9.1	1	5	0	63	305.403	6	↓ MOL2 SDF SMILES Flexibase

6051261

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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)	2.96	8.02	-9.11	1	5	0	63	305.403	6	↓ MOL2 SDF SMILES Flexibase

36127442

Analogs

5061299
9189482
9189483

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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)	1.96	6.37	-7.86	1	4	0	54	247.323	2	↓ MOL2 SDF SMILES Flexibase

12403084

Analogs

16662214
33909094
6514354

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-2-E	Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3260	0.48	Binding ≤ 10μM
ERBB2-3-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #3 Of 3), Eukaryotic	Eukaryotes	5830	0.46	Binding ≤ 10μM
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	2050	0.50	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	3260	0.48	Binding ≤ 10μM
ERBB2_HUMAN	P04626	Receptor Protein-tyrosine Kinase ErbB-2, Human	5830	0.46	Binding ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	2050	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)	1.60	5.74	-8.31	1	4	0	54	233.296	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.13	4.8	-15.69	1	4	0	54	233.296	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	5.87	-31.72	2	4	1	55	234.304	3	↓ MOL2 SDF SMILES Flexibase

4551629

Analogs

4551630

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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)	1.70	5.07	-42.68	2	7	-1	114	340.768	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.83	-89.66	1	7	-2	117	339.76	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.81	-102.36	1	7	-2	117	339.76	4	↓ MOL2 SDF SMILES Flexibase

4551630

Analogs

4551629

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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)	1.70	5.06	-42.71	2	7	-1	114	340.768	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.83	-89.61	1	7	-2	117	339.76	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.81	-102.37	1	7	-2	117	339.76	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1611
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 = 1611 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1611&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": "1611"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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