ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

13679218

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.26	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	3500	0.26	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	3600	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)	2.85	5.59	-15.22	2	8	0	95	394.431	7	↓ MOL2 SDF SMILES Flexibase

13679220

Analogs

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Popular Name: DNC006065 DNC006065

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	7900	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	7900	0.31	Binding ≤ 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)	3.21	6.46	-11.68	2	5	0	67	304.353	4	↓ MOL2 SDF SMILES Flexibase

13679222

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)	3.02	8.47	-11.73	1	5	0	58	318.38	4	↓ MOL2 SDF SMILES Flexibase

13679224

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)	3.22	6.91	-13.1	2	6	0	76	334.379	5	↓ MOL2 SDF SMILES Flexibase

13679226

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	4800	0.30	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	4800	0.30	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	4000	0.30	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)	3.25	5.75	-13.38	2	6	0	76	334.379	5	↓ MOL2 SDF SMILES Flexibase

13679228

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	3800	0.28	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	5200	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	3800	0.28	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	5200	0.27	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)	2.05	5.09	-53.98	5	7	1	104	364.429	7	↓ MOL2 SDF SMILES Flexibase

13679230

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)	3.27	6.7	-14.13	2	6	0	76	334.379	5	↓ MOL2 SDF SMILES Flexibase

13679232

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	2700	0.29	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	2700	0.29	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	3000	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)	3.26	6.04	-15.66	2	7	0	85	364.405	6	↓ MOL2 SDF SMILES Flexibase

13679234

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.31	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	6400	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	1300	0.31	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	6400	0.27	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)	2.86	6.62	-16.43	2	7	0	85	364.405	6	↓ MOL2 SDF SMILES Flexibase

13679236

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	8800	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	8800	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)	3.26	6.16	-13.79	2	7	0	85	364.405	6	↓ MOL2 SDF SMILES Flexibase

13679238

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	8800	0.29	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	8800	0.29	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	1400	0.34	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)	3.87	7.89	-14.21	2	5	0	67	338.798	4	↓ MOL2 SDF SMILES Flexibase

13679240

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)	2.71	4.49	-14.2	3	6	0	87	320.352	4	↓ MOL2 SDF SMILES Flexibase

13679242

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	5200	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	5200	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)	4.18	7.2	-13.99	2	6	0	76	388.349	6	↓ MOL2 SDF SMILES Flexibase

13679244

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)	3.98	7.98	-13.38	2	5	0	67	356.788	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 224273
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 = 224273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224273&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": "224273"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results