ZINC 12

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	110	0.24	Binding ≤ 1μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	110	0.24	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)	5.30	12.27	-59.51	4	7	1	97	553.605	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.30	11.06	-15.12	3	7	0	92	552.597	8	↓ MOL2 SDF SMILES Flexibase

66128693

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
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.30	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.31	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	4900	0.19	Binding ≤ 10μM
EPHA2-1-E	Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.28	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	610	0.22	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	91	0.25	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.26	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.31	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	59	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DDR2_HUMAN	Q16832	Discoidin Domain-containing Receptor 2, Human	2.6	0.31	Binding ≤ 1μM
EPHA2_HUMAN	P29317	Ephrin Type-A Receptor 2, Human	18	0.28	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	91	0.25	Binding ≤ 1μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	4.7	0.30	Binding ≤ 1μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	2.2	0.31	Binding ≤ 1μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	1.2	0.32	Binding ≤ 1μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	610	0.22	Binding ≤ 1μM
RET_HUMAN	P07949	Tyrosine-protein Kinase Receptor RET, Human	1.6	0.32	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	59	0.26	Binding ≤ 1μM
DDR2_HUMAN	Q16832	Discoidin Domain-containing Receptor 2, Human	2.6	0.31	Binding ≤ 10μM
EPHA2_HUMAN	P29317	Ephrin Type-A Receptor 2, Human	18	0.28	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	4900	0.19	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	91	0.25	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	4.7	0.30	Binding ≤ 10μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	2.2	0.31	Binding ≤ 10μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	1.2	0.32	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	610	0.22	Binding ≤ 10μM
RET_HUMAN	P07949	Tyrosine-protein Kinase Receptor RET, Human	1.6	0.32	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	59	0.26	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)	4.51	12.48	-49.9	3	7	1	85	539.578	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	10.01	-13.63	2	7	0	84	538.57	7	↓ MOL2 SDF SMILES Flexibase

66128696

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
ABL1-1-E	Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
BRAF-1-E	Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.30	Binding ≤ 10μM
DDR2-1-E	Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.29	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	190	0.24	Binding ≤ 10μM
EPHA2-1-E	Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	0.29	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	170	0.24	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	42	0.26	Binding ≤ 10μM
RAF1-1-E	Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.26	Binding ≤ 10μM
RET-1-E	Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.32	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DDR2_HUMAN	Q16832	Discoidin Domain-containing Receptor 2, Human	7	0.29	Binding ≤ 1μM
EPHA2_HUMAN	P29317	Ephrin Type-A Receptor 2, Human	11	0.29	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	190	0.24	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	42	0.26	Binding ≤ 1μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	4.2	0.30	Binding ≤ 1μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	2.5	0.31	Binding ≤ 1μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	0.5	0.33	Binding ≤ 1μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	170	0.24	Binding ≤ 1μM
RET_HUMAN	P07949	Tyrosine-protein Kinase Receptor RET, Human	0.8	0.33	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	6.2	0.29	Binding ≤ 1μM
DDR2_HUMAN	Q16832	Discoidin Domain-containing Receptor 2, Human	7	0.29	Binding ≤ 10μM
EPHA2_HUMAN	P29317	Ephrin Type-A Receptor 2, Human	11	0.29	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	190	0.24	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	42	0.26	Binding ≤ 10μM
BRAF_HUMAN	P15056	Serine/threonine-protein Kinase B-raf, Human	4.2	0.30	Binding ≤ 10μM
RAF1_HUMAN	P04049	Serine/threonine-protein Kinase RAF, Human	2.5	0.31	Binding ≤ 10μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	0.5	0.33	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	170	0.24	Binding ≤ 10μM
RET_HUMAN	P07949	Tyrosine-protein Kinase Receptor RET, Human	0.8	0.33	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	6.2	0.29	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)	4.89	9.8	-56.35	5	7	1	108	539.578	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	9.58	-13.21	4	7	0	106	538.57	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 462707
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 = 462707 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=462707&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": "462707"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results