ZINC 12

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ZINC Item

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12403603

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12403604

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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)	4.01	9.36	-18.23	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.01	9.64	-18.8	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase

12403604

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12403603

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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)	4.01	9.38	-18.18	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.01	9.61	-18.81	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase

12403648

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12403649

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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)	4.03	9.37	-12.63	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase

12403649

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12403648

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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)	4.03	9.39	-12.59	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase

12403651

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12403652

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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)	4.56	7.25	-14.46	2	4	0	62	284.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8.29	-66.13	1	4	-1	65	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8.26	-61.73	1	4	-1	65	283.351	3	↓ MOL2 SDF SMILES Flexibase

12403652

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12403651

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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)	4.56	7.25	-14.4	2	4	0	62	284.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8.26	-61.68	1	4	-1	65	283.351	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8.29	-66.38	1	4	-1	65	283.351	3	↓ MOL2 SDF SMILES Flexibase

12403689

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12403690

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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)	3.98	10.46	-22.48	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.98	10.13	-22.11	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase

12403690

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12403689

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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)	3.98	10.47	-23.27	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.98	10.14	-21.56	1	6	0	87	313.357	4	↓ MOL2 SDF SMILES Flexibase

12403703

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12403704

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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)	4.07	8.93	-13.37	1	3	0	41	268.36	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.07	8.67	-12.61	1	3	0	41	268.36	3	↓ MOL2 SDF SMILES Flexibase

12403704

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12403703

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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)	4.07	8.9	-13.37	1	3	0	41	268.36	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.07	8.67	-12.54	1	3	0	41	268.36	3	↓ MOL2 SDF SMILES Flexibase

12403718

Analogs

12403719

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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)	4.73	9.19	-13.02	1	3	0	41	302.805	3	↓ MOL2 SDF SMILES Flexibase

12403719

Analogs

12403718

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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)	4.73	9.19	-13	1	3	0	41	302.805	3	↓ MOL2 SDF SMILES Flexibase

12403720

Analogs

12403721

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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)	4.13	8	-12.41	1	4	0	51	298.386	4	↓ MOL2 SDF SMILES Flexibase

12403721

Analogs

12403720

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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)	4.13	8.01	-12.38	1	4	0	51	298.386	4	↓ MOL2 SDF SMILES Flexibase

12403739

Analogs

12403740

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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)	5.36	9.7	-11.68	1	3	0	41	337.25	3	↓ MOL2 SDF SMILES Flexibase

12403740

Analogs

12403739

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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)	5.36	9.71	-11.59	1	3	0	41	337.25	3	↓ MOL2 SDF SMILES Flexibase

12403864

Analogs

12403865

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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)	3.59	5.82	-13.15	2	4	0	62	284.359	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.59	6.08	-13.82	2	4	0	62	284.359	3	↓ MOL2 SDF SMILES Flexibase

12403865

Analogs

12403864

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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)	3.59	5.82	-13.15	2	4	0	62	284.359	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.59	6.05	-13.77	2	4	0	62	284.359	3	↓ MOL2 SDF SMILES Flexibase

12403937

Analogs

12403938

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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)	5.11	10.03	-12.67	1	3	0	41	394.256	3	↓ MOL2 SDF SMILES Flexibase

12403938

Analogs

12403937

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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)	5.11	10	-12.67	1	3	0	41	394.256	3	↓ MOL2 SDF SMILES Flexibase

12404046

Analogs

12404047

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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)	5.78	11.01	-11.69	1	3	0	41	324.468	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.78	11.27	-12.44	1	3	0	41	324.468	4	↓ MOL2 SDF SMILES Flexibase

12404047

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12404046

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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)	5.78	11.01	-11.61	1	3	0	41	324.468	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.78	11.23	-12.48	1	3	0	41	324.468	4	↓ MOL2 SDF SMILES Flexibase

12404058

Analogs

12404059

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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)	4.64	9.71	-16.73	1	6	0	87	347.802	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.64	9.98	-17.04	1	6	0	87	347.802	4	↓ MOL2 SDF SMILES Flexibase

12404059

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12404058

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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)	4.64	9.73	-16.68	1	6	0	87	347.802	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.64	9.96	-17.01	1	6	0	87	347.802	4	↓ MOL2 SDF SMILES Flexibase

4551667

Analogs

30765794
30765796
256997

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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)	4.50	2.01	-12.7	1	3	0	41	282.387	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101913
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 = 101913 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101913&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": "101913"        

    });
</script>

ZINC 12

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