ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37083681

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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)	3.40	8.53	-36.45	1	2	1	17	273.853	5	↓ MOL2 SDF SMILES Flexibase

37083682

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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)	3.40	8.55	-36.19	1	2	1	17	273.853	5	↓ MOL2 SDF SMILES Flexibase

62955265

Analogs

42447189

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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)	3.52	8.85	-39.6	1	2	1	17	287.88	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.61	-4.22	0	2	0	16	286.872	5	↓ MOL2 SDF SMILES Flexibase

62955273

Analogs

42447189

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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)	3.85	9.33	-40.17	1	2	1	17	301.907	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	7.08	-4.31	0	2	0	16	300.899	6	↓ MOL2 SDF SMILES Flexibase

37303736

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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)	1.13	4.08	-44.46	3	4	1	60	288.824	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	1.85	-11.73	2	4	0	59	287.816	5	↓ MOL2 SDF SMILES Flexibase

37303738

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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)	1.13	4.08	-44.58	3	4	1	60	288.824	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	1.85	-11.54	2	4	0	59	287.816	5	↓ MOL2 SDF SMILES Flexibase

37303886

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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)	1.13	4.13	-47.5	3	4	1	60	288.824	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	1.89	-10.8	2	4	0	59	287.816	5	↓ MOL2 SDF SMILES Flexibase

37303934

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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)	2.16	5.19	-37.76	2	3	1	38	289.852	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	3.04	-6.55	1	3	0	36	288.844	6	↓ MOL2 SDF SMILES Flexibase

37303935

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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)	2.16	5.2	-38.79	2	3	1	38	289.852	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	3.53	-6.53	1	3	0	36	288.844	6	↓ MOL2 SDF SMILES Flexibase

42432429

Analogs

42432430
42433230
42433231

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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)	1.89	4.76	-34.25	2	3	1	38	275.825	5	↓ MOL2 SDF SMILES Flexibase

42432430

Analogs

42433230
42433231
42432429

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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)	1.89	4.76	-35.17	2	3	1	38	275.825	5	↓ MOL2 SDF SMILES Flexibase

42438499

Analogs

42438500
42438501
42438502

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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)	1.46	4.75	-37.04	3	4	1	60	302.851	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.13	-11.27	2	4	0	59	301.843	5	↓ MOL2 SDF SMILES Flexibase

42438500

Analogs

42438501
42438502
42438499

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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)	1.46	4.56	-43.47	3	4	1	60	302.851	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.44	-12.08	2	4	0	59	301.843	5	↓ MOL2 SDF SMILES Flexibase

42438501

Analogs

42438502
42438499
42438500

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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)	1.46	4.56	-41.62	3	4	1	60	302.851	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.44	-10.04	2	4	0	59	301.843	5	↓ MOL2 SDF SMILES Flexibase

42438502

Analogs

42438499
42438500
42438501

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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)	1.46	4.75	-34.62	3	4	1	60	302.851	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	3.14	-10	2	4	0	59	301.843	5	↓ MOL2 SDF SMILES Flexibase

42438512

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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)	1.58	4.84	-43.68	3	4	1	60	302.851	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	2.62	-11.35	2	4	0	59	301.843	6	↓ MOL2 SDF SMILES Flexibase

42447189

Analogs

61820971
62955265
62955273
36805323

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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)	3.46	8.73	-39.02	1	2	1	17	273.853	5	↓ MOL2 SDF SMILES Flexibase

42469738

Analogs

36805441

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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)	1.38	4.1	-39.23	2	3	1	38	261.798	4	↓ MOL2 SDF SMILES Flexibase

42469741

Analogs

36805441

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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)	1.38	4.1	-39.28	2	3	1	38	261.798	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 108965
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 = 108965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=108965&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": "108965"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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