ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

56824234

Analogs

40862654

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.40	Binding ≤ 10μM
ZAP70-1-E	Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic	Eukaryotes	480	0.31	Binding ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	200	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	6	0.40	Binding ≤ 1μM
ZAP70_HUMAN	P43403	Tyrosine-protein Kinase ZAP-70, Human	480	0.31	Binding ≤ 1μM
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	6	0.40	Binding ≤ 10μM
ZAP70_HUMAN	P43403	Tyrosine-protein Kinase ZAP-70, Human	480	0.31	Binding ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	200	0.32	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)	2.53	8.9	-63.91	7	8	1	125	394.503	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	9.29	-113.62	8	8	2	126	395.511	5	↓ MOL2 SDF SMILES Flexibase

56824235

Analogs

40862638

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.36	Binding ≤ 10μM
ZAP70-1-E	Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic	Eukaryotes	730	0.30	Binding ≤ 10μM
Z100081-1-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other	Other	150	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	30	0.36	Binding ≤ 1μM
ZAP70_HUMAN	P43403	Tyrosine-protein Kinase ZAP-70, Human	730	0.30	Binding ≤ 1μM
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	30	0.36	Binding ≤ 10μM
ZAP70_HUMAN	P43403	Tyrosine-protein Kinase ZAP-70, Human	730	0.30	Binding ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	150	0.33	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)	1.96	7.62	-61.14	7	8	1	125	402.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	8.02	-113.08	8	8	2	126	403.437	5	↓ MOL2 SDF SMILES Flexibase

56824236

Analogs

40848303

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	92	0.34	Binding ≤ 10μM
ZAP70-1-E	Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4100	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	92	0.34	Binding ≤ 1μM
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	92	0.34	Binding ≤ 10μM
ZAP70_HUMAN	P43403	Tyrosine-protein Kinase ZAP-70, Human	4100	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)	1.76	7.02	-63.52	7	9	1	134	396.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	7.41	-114.33	8	9	2	135	397.483	6	↓ MOL2 SDF SMILES Flexibase

56824237

Analogs

3941372
40940388

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.36	Binding ≤ 10μM
ZAP70-1-E	Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	30	0.36	Binding ≤ 1μM
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	30	0.36	Binding ≤ 10μM
ZAP70_HUMAN	P43403	Tyrosine-protein Kinase ZAP-70, Human	1700	0.28	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)	1.74	7.03	-67.43	7	9	1	134	396.475	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.74	7.41	-118.28	8	9	2	135	397.483	6	↓ MOL2 SDF SMILES Flexibase

56824238

Analogs

40939647

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK-1-E	Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic	Eukaryotes	720	0.28	Binding ≤ 10μM
ZAP70-1-E	Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	720	0.28	Binding ≤ 1μM
KSYK_HUMAN	P43405	Tyrosine-protein Kinase SYK, Human	720	0.28	Binding ≤ 10μM
ZAP70_HUMAN	P43403	Tyrosine-protein Kinase ZAP-70, Human	1800	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)	2.23	5.59	-16.35	5	10	0	136	426.477	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.99	-39.73	6	10	1	137	427.485	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 168144
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 = 168144 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=168144&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": "168144"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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