ZINC 12

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)	-1.61	4.4	-35.55	1	5	1	69	283.307	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	6.26	-14.03	0	5	0	66	282.299	2	↓ MOL2 SDF SMILES Flexibase

36144300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007237 DNC007237

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	2500	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)	-1.59	4.41	-36.12	1	5	1	69	283.307	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	6.27	-14.09	0	5	0	66	282.299	2	↓ MOL2 SDF SMILES Flexibase

36144302

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
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	3600	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)	-0.40	3.82	-31.27	1	5	1	55	342.293	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	5.68	-10.66	0	5	0	52	341.285	4	↓ MOL2 SDF SMILES Flexibase

36144312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007236 DNC007236

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4700	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	4700	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)	-1.47	4.42	-32.86	1	5	1	63	300.334	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.28	-15.77	0	5	0	60	299.326	3	↓ MOL2 SDF SMILES Flexibase

36144316

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007242 DNC007242

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	2500	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)	-1.58	3.73	-35.38	1	5	1	63	286.307	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	5.59	-15	0	5	0	60	285.299	3	↓ MOL2 SDF SMILES Flexibase

36144318

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
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	390	0.45	Binding ≤ 1μM
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	390	0.45	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)	-1.23	4.09	-28.17	1	4	1	46	276.287	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	5.96	-12.01	0	4	0	43	275.279	2	↓ MOL2 SDF SMILES Flexibase

36144322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC007241 DNC007241

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	7200	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	7200	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)	-1.46	4.57	-60.1	1	6	0	86	301.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	6.43	-51.08	0	6	-1	83	300.29	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 68973
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 = 68973 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=68973&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": "68973"        

    });
</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

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