ZINC 12

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	16	0.31	Binding ≤ 1μM
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	16	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)	3.83	7.81	-46.25	3	8	1	92	467.553	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	5.45	-12.08	2	8	0	91	466.545	5	↓ MOL2 SDF SMILES Flexibase

66073614

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	442	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	442	0.39	Binding ≤ 1μM
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	442	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)	3.92	5.26	-7.53	2	6	0	85	332.743	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	6.02	-44.68	1	6	-1	87	331.735	5	↓ MOL2 SDF SMILES Flexibase

66073615

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	823	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	823	0.35	Binding ≤ 1μM
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	823	0.35	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)	3.58	3.45	-8.36	3	6	0	87	345.786	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	4.21	-48.64	2	6	-1	90	344.778	4	↓ MOL2 SDF SMILES Flexibase

66073616

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	556	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	556	0.32	Binding ≤ 1μM
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	556	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)	3.20	5.58	-12.65	3	8	0	113	381.779	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	6.33	-52.71	2	8	-1	116	380.771	4	↓ MOL2 SDF SMILES Flexibase

66073756

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)	3.69	6.86	-11.72	2	6	0	84	356.385	3	↓ MOL2 SDF SMILES Flexibase

66074373

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	1300	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)	1.44	2.92	-12.39	4	8	0	112	365.393	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	2.88	-31.56	5	8	1	113	366.401	4	↓ MOL2 SDF SMILES Flexibase

66074450

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4200	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	4200	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)	3.46	4.88	-9.3	3	7	0	96	369.812	4	↓ MOL2 SDF SMILES Flexibase

66074451

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	840	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	840	0.33	Binding ≤ 1μM
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	840	0.33	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)	3.23	6.38	-11.85	2	7	0	93	342.362	3	↓ MOL2 SDF SMILES Flexibase

66074452

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	3500	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)	2.94	5.85	-12.01	2	7	0	93	346.325	3	↓ MOL2 SDF SMILES Flexibase

66074453

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	300	0.34	Binding ≤ 1μM
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	300	0.34	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)	3.83	6.86	-11.36	2	7	0	93	376.807	3	↓ MOL2 SDF SMILES Flexibase

66165807

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3-1-E	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
E2AK3_HUMAN	Q9NZJ5	Eukaryotic Translation Initiation Factor 2-alpha Kinase 3, Human	2500	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)	2.82	5.76	-11.89	2	7	0	93	328.335	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 393581
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 = 393581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=393581&filter.purchasability=annotated

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<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": "393581"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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