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)	3.93	9.14	-57.91	4	5	1	87	464.655	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	9.03	-21.98	3	5	0	85	463.647	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.77	-42.95	4	5	1	86	464.655	8	↓ MOL2 SDF SMILES Flexibase

66156684

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	2.8	0.36	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	2.8	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)	3.93	9.14	-53.84	4	5	1	87	464.655	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	9.03	-19.49	3	5	0	85	463.647	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	8.77	-38.09	4	5	1	86	464.655	8	↓ MOL2 SDF SMILES Flexibase

66156767

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	3.7	0.35	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	3.7	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)	5.26	11.2	-51.58	4	6	1	96	460.598	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.26	11.09	-18.05	3	6	0	94	459.59	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.26	11.03	-33.81	4	6	1	96	460.598	9	↓ MOL2 SDF SMILES Flexibase

66156769

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	19	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	19	0.33	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	19	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)	5.00	11.12	-86.62	4	6	0	110	445.563	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	11.01	-67.69	3	6	-1	108	444.555	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.00	10.9	-67	4	6	0	109	445.563	8	↓ MOL2 SDF SMILES Flexibase

66156814

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	8.1	0.34	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	8.1	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)	3.91	7.34	-54.1	6	6	1	113	445.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	7.23	-21.4	5	6	0	111	444.579	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	7.52	-104.34	7	6	2	114	446.595	8	↓ MOL2 SDF SMILES Flexibase

66157045

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	8	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	8.2	0.33	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	8.2	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)	3.96	8.1	-53.31	4	6	1	104	480.654	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	7.71	-19.06	3	6	0	102	479.646	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	7.73	-39.14	4	6	1	103	480.654	8	↓ MOL2 SDF SMILES Flexibase

66157142

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	1.8	0.37	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	1.8	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)	4.99	10.95	-52.03	4	5	1	87	444.599	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.99	10.56	-20.16	3	5	0	85	443.591	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.99	11.11	-35.23	4	5	1	86	444.599	8	↓ MOL2 SDF SMILES Flexibase

66157144

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-1-E	Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic	Eukaryotes	19	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	19	0.32	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	19	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)	5.42	11.46	-47.23	4	6	1	96	460.598	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.42	11.43	-9.96	3	6	0	94	459.59	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.42	11.44	-28.11	4	6	1	96	460.598	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 482103
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 = 482103 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=482103&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": "482103"        

    });
</script>

ZINC 12

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Parameters Provided:

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