ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53312498

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	830	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	830	0.37	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	830	0.37	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)	3.97	10.07	-10.84	2	7	0	79	310.361	3	↓ MOL2 SDF SMILES Flexibase

53312500

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	340	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	340	0.39	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	340	0.39	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)	4.23	9.92	-10.04	2	7	0	79	330.779	3	↓ MOL2 SDF SMILES Flexibase

53313839

Analogs

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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	6000	0.28	Binding ≤ 10μM
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
EPHA2-1-E	Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
EPHB2-1-E	Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
ERBB2-2-E	Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
FGFR2-1-E	Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
KIT-1-E	Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1350	0.32	Binding ≤ 10μM
MET-1-E	Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	20	0.41	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	20	0.41	Binding ≤ 1μM
EPHA2_HUMAN	P29317	Ephrin Type-A Receptor 2, Human	10000	0.27	Binding ≤ 10μM
EPHB2_HUMAN	P29323	Ephrin Type-B Receptor 2, Human	10000	0.27	Binding ≤ 10μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	10000	0.27	Binding ≤ 10μM
FGFR1_HUMAN	P11362	Fibroblast Growth Factor Receptor 1, Human	10000	0.27	Binding ≤ 10μM
FGFR2_HUMAN	P21802	Fibroblast Growth Factor Receptor 2, Human	10000	0.27	Binding ≤ 10μM
MET_HUMAN	P08581	Hepatocyte Growth Factor Receptor, Human	10000	0.27	Binding ≤ 10μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	10000	0.27	Binding ≤ 10μM
ERBB2_HUMAN	P04626	Receptor Protein-tyrosine Kinase ErbB-2, Human	10000	0.27	Binding ≤ 10μM
KIT_HUMAN	P10721	Stem Cell Growth Factor Receptor, Human	1350	0.32	Binding ≤ 10μM
ABL1_HUMAN	P00519	Tyrosine-protein Kinase ABL, Human	6000	0.28	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	20	0.41	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	10000	0.27	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	10000	0.27	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)	2.24	4.35	-17.09	4	10	0	139	375.414	4	↓ MOL2 SDF SMILES Flexibase

53313929

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	450	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	450	0.39	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	450	0.39	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)	4.36	10.02	-9.99	2	7	0	79	375.23	3	↓ MOL2 SDF SMILES Flexibase

53313930

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	390	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	390	0.36	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	390	0.36	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)	3.51	10.11	-12.76	2	10	0	125	341.331	4	↓ MOL2 SDF SMILES Flexibase

53314111

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	120	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	120	0.37	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	120	0.37	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)	2.22	4.36	-17.28	4	10	0	139	375.414	4	↓ MOL2 SDF SMILES Flexibase

53314113

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	2010	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	2010	0.32	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)	2.37	6.2	-16.71	4	9	0	122	339.359	4	↓ MOL2 SDF SMILES Flexibase

53314533

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	750	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	750	0.39	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	750	0.39	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)	3.55	9.39	-10.9	2	7	0	79	296.334	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 39964
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 = 39964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=39964&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": "39964"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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