ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37174364

Analogs

37830646
37830647
37830648
37830649

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.22	7.67	-48.69	0	4	-1	60	268.358	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	5.63	-8.49	1	4	0	58	269.366	3	↓ MOL2 SDF SMILES Flexibase

37174365

Analogs

37830646
37830647
37830648
37830649

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.22	7.72	-45.86	0	4	-1	60	268.358	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	5.69	-7.86	1	4	0	58	269.366	3	↓ MOL2 SDF SMILES Flexibase

37174366

Analogs

37830646
37830647
37830648
37830649

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.22	8.41	-51.89	0	4	-1	60	268.358	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	6.41	-10.73	1	4	0	58	269.366	3	↓ MOL2 SDF SMILES Flexibase

37174367

Analogs

37830646
37830647
37830648
37830649

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.22	8.46	-53.99	0	4	-1	60	268.358	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	6.48	-11.35	1	4	0	58	269.366	3	↓ MOL2 SDF SMILES Flexibase

37830646

Analogs

37174364
37174365
37174366
37174367

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.20	7.2	-48.29	0	5	-1	70	312.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	5.17	-10.03	1	5	0	67	313.419	6	↓ MOL2 SDF SMILES Flexibase

37830647

Analogs

37174364
37174365
37174366
37174367

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.20	8	-55.77	0	5	-1	70	312.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	5.99	-11.21	1	5	0	67	313.419	6	↓ MOL2 SDF SMILES Flexibase

37830648

Analogs

37174364
37174365
37174366
37174367

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.20	9.15	-56.8	0	5	-1	70	312.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	6.96	-11.38	1	5	0	67	313.419	6	↓ MOL2 SDF SMILES Flexibase

37830649

Analogs

37174364
37174365
37174366
37174367

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.20	9.01	-54.17	0	5	-1	70	312.411	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	6.71	-11.14	1	5	0	67	313.419	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 543164
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 = 543164 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=543164&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": "543164"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results