ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54827379

Analogs

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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)	2.03	5.7	-38.51	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.52	-6.84	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54827380

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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)	2.03	5.73	-39.11	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.5	-7.26	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54827381

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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)	2.03	5.5	-43.8	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.34	-5.28	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

54827382

Analogs

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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)	2.03	5.54	-45.51	2	3	1	50	209.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.32	-7.49	1	3	0	45	208.305	3	↓ MOL2 SDF SMILES Flexibase

37596839

Analogs

42464987
42464989

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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)	0.95	7.5	-24.74	1	4	0	54	241.331	5	↓ MOL2 SDF SMILES Flexibase

37596840

Analogs

42464987
42464989

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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)	0.95	7.9	-32.38	1	4	0	54	241.331	5	↓ MOL2 SDF SMILES Flexibase

42428322

Analogs

42428323
42463749
42463750
42464008
42464010

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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)	1.43	2.46	-43.46	3	3	1	40	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.98	-112.73	4	3	2	41	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.93	-29.92	3	3	1	40	227.372	5	↓ MOL2 SDF SMILES Flexibase

42428323

Analogs

42463749
42463750
42464004
42464006
42464008

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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)	1.43	2.63	-43.13	3	3	1	40	227.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.56	-111.87	4	3	2	41	228.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	4.93	-29.69	3	3	1	40	227.372	5	↓ MOL2 SDF SMILES Flexibase

42463497

Analogs

36230901
36230902

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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)	1.29	3.66	-37.51	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	4.87	-105.74	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

42463498

Analogs

36230901
36230902

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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)	1.29	3.61	-37.88	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	4.97	-102.24	4	3	2	41	228.38	4	↓ MOL2 SDF SMILES Flexibase

42463783

Analogs

42463784
42463807
42463808
42466695
42466697

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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)	1.50	3.38	-40.53	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.79	-25.98	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase

42463784

Analogs

42463807
42463808
42466695
42466697
42466707

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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)	1.50	2.99	-37.05	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.28	-26.2	3	3	1	40	227.372	4	↓ MOL2 SDF SMILES Flexibase

42464008

Analogs

63195722
63195723
63195724
63195725
42428322

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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)	0.98	3.6	-39	3	3	1	40	213.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.16	-1.26	2	3	0	38	212.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	5.13	-27.7	3	3	1	40	213.345	3	↓ MOL2 SDF SMILES Flexibase

42464010

Analogs

63195722
63195723
63195724
63195725
42428322

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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)	0.98	3.73	-39.14	3	3	1	40	213.345	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.36	-1.36	2	3	0	38	212.337	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	4.82	-27.27	3	3	1	40	213.345	3	↓ MOL2 SDF SMILES Flexibase

42464131

Analogs

42464147
42464149
36769781
36769780
35784578

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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)	2.27	7.45	-35.07	1	3	1	37	223.34	3	↓ MOL2 SDF SMILES Flexibase

42464133

Analogs

42464147
42464149
36769781
36769780
35784578

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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)	2.27	7.48	-33.11	1	3	1	37	223.34	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 156240
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 = 156240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=156240&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": "156240"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results