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)	2.04	4.97	-17.61	3	6	0	79	282.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	5.45	-44.03	4	6	1	80	283.311	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	5.06	-52.67	3	6	1	77	283.311	3	↓ MOL2 SDF SMILES Flexibase

36338555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006460 DNC006460

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2-2-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	408	0.56	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	408	0.56	Binding ≤ 1μM
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	408	0.56	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)	3.38	7.09	-6.77	1	2	0	29	273.133	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	7.57	-37.3	2	2	1	30	274.141	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	7.16	-42.85	1	2	1	27	274.141	1	↓ MOL2 SDF SMILES Flexibase

36338559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006465 DNC006465

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2-2-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	637	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	637	0.54	Binding ≤ 1μM
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	637	0.54	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)	1.65	4.34	-7.55	3	3	0	55	209.252	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	4.82	-35.49	4	3	1	56	210.26	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	4.42	-39.04	3	3	1	53	210.26	1	↓ MOL2 SDF SMILES Flexibase

36338562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006471 DNC006471

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2-2-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	586	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	586	0.44	Binding ≤ 1μM
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	586	0.44	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)	3.12	8.03	-9.69	1	4	0	55	266.3	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.51	-41.74	2	4	1	56	267.308	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	8.11	-46.24	1	4	1	53	267.308	4	↓ MOL2 SDF SMILES Flexibase

36338565

Analogs

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Popular Name: DNC006463 DNC006463

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2-2-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	524	0.55	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	524	0.55	Binding ≤ 1μM
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	524	0.55	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)	2.03	4.36	-8.21	3	3	0	55	209.252	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	4.84	-35.55	4	3	1	56	210.26	1	↓ MOL2 SDF SMILES Flexibase

36338566

Analogs

44138742
32002640
32002643

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Popular Name: DNC006462 DNC006462

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2-2-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	343	0.57	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	343	0.57	Binding ≤ 1μM
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	343	0.57	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	7.02	-6.76	1	2	0	29	208.264	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	7.49	-35.17	2	2	1	30	209.272	1	↓ MOL2 SDF SMILES Flexibase

36338567

Analogs

44138742
32002640

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006461 DNC006461

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2-2-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	419	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	419	0.53	Binding ≤ 1μM
IMDH2_HUMAN	P12268	Inosine-5'-monophosphate Dehydrogenase 2, Human	419	0.53	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)	1.87	4.88	-7.1	3	3	0	55	223.279	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	5.36	-35.44	4	3	1	56	224.287	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 93396
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 = 93396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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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": "93396"        

    });
</script>

ZINC 12

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