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)	3.94	8.34	-67.74	3	6	1	79	450.872	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	7.99	-19.04	2	6	0	77	449.864	5	↓ MOL2 SDF SMILES Flexibase

66066463

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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	90	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	89.5	0.41	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	89.5	0.41	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	4.65	-57.57	3	6	1	79	340.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	4.31	-17.47	2	6	0	77	339.321	4	↓ MOL2 SDF SMILES Flexibase

66066464

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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	77	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	77.06	0.40	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	77.06	0.40	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)	1.81	5.04	-66.5	3	6	1	79	354.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	4.69	-19.58	2	6	0	77	353.348	4	↓ MOL2 SDF SMILES Flexibase

66073776

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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	51	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	50.66	0.36	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	50.66	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)	2.72	5.49	-63.05	3	6	1	79	408.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.15	-19.85	2	6	0	77	407.318	5	↓ MOL2 SDF SMILES Flexibase

66073777

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	15	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	15.09	0.39	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	15.09	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)	1.66	4.78	-57.69	3	8	1	105	398.365	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.43	-14.3	2	8	0	103	397.357	6	↓ MOL2 SDF SMILES Flexibase

66073778

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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	30	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	29.92	0.39	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	29.92	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)	0.64	1.16	-50.86	5	8	1	122	383.354	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.64	0.95	-12.83	4	8	0	120	382.346	5	↓ MOL2 SDF SMILES Flexibase

66073779

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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	52	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	52.34	0.35	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	52.34	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)	1.26	4.67	-65.55	3	8	1	99	411.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.33	-21.82	2	8	0	97	410.4	5	↓ MOL2 SDF SMILES Flexibase

66073780

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	38	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	37.54	0.35	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	37.54	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)	3.26	7.82	-67.95	3	6	1	79	416.427	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.52	-19.35	2	6	0	77	415.419	5	↓ MOL2 SDF SMILES Flexibase

66073781

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	45	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	45.2	0.33	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	45.2	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)	3.42	7.89	-68.17	3	6	1	79	434.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.54	-19.44	2	6	0	77	433.409	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 465873
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 = 465873 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=465873&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": "465873"        

    });
</script>

ZINC 12

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