ZINC 12

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ZINC Item

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599

Analogs

2016061
34595064
34595065
34595066

Draw Identity 99% 90% 80% 70%

Popular Name: dil dil

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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)	3.21	3.23	-39.45	1	5	1	49	336.452	8	↓ MOL2 SDF SMILES Flexibase

62954934

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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)	3.93	11.12	-40.73	1	2	1	22	274.428	6	↓ MOL2 SDF SMILES Flexibase

62954936

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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)	4.09	11.19	-42.94	1	2	1	22	292.418	6	↓ MOL2 SDF SMILES Flexibase

37322762

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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)	4.41	11.02	-37.78	1	2	1	22	339.297	5	↓ MOL2 SDF SMILES Flexibase

37322764

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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)	4.41	11.03	-37.29	1	2	1	22	339.297	5	↓ MOL2 SDF SMILES Flexibase

37322766

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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)	4.41	11.02	-37.28	1	2	1	22	339.297	5	↓ MOL2 SDF SMILES Flexibase

37322776

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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)	3.60	10.4	-36.29	1	2	1	22	260.401	5	↓ MOL2 SDF SMILES Flexibase

37322778

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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)	3.60	10.38	-35.85	1	2	1	22	260.401	5	↓ MOL2 SDF SMILES Flexibase

37322780

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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)	3.60	10.4	-35.82	1	2	1	22	260.401	5	↓ MOL2 SDF SMILES Flexibase

37322790

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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)	3.76	10.47	-38.46	1	2	1	22	278.391	5	↓ MOL2 SDF SMILES Flexibase

37322792

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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)	3.76	10.47	-38.01	1	2	1	22	278.391	5	↓ MOL2 SDF SMILES Flexibase

37322794

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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)	3.76	10.46	-38.02	1	2	1	22	278.391	5	↓ MOL2 SDF SMILES Flexibase

37323364

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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)	2.48	9.36	-44.62	1	3	1	31	341.269	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	7.14	-8.39	0	3	0	30	340.261	6	↓ MOL2 SDF SMILES Flexibase

37323366

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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)	1.67	8.73	-43.05	1	3	1	31	262.373	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	6.51	-8.96	0	3	0	30	261.365	6	↓ MOL2 SDF SMILES Flexibase

37323371

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)	1.84	8.8	-45.28	1	3	1	31	280.363	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	6.58	-8.91	0	3	0	30	279.355	6	↓ MOL2 SDF SMILES Flexibase

37328878

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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)	4.49	11.59	-41.5	1	2	1	22	339.297	6	↓ MOL2 SDF SMILES Flexibase

37328880

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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)	4.49	11.6	-41.49	1	2	1	22	339.297	6	↓ MOL2 SDF SMILES Flexibase

37328882

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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)	3.68	10.97	-39.97	1	2	1	22	260.401	6	↓ MOL2 SDF SMILES Flexibase

37328884

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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)	3.68	10.98	-39.95	1	2	1	22	260.401	6	↓ MOL2 SDF SMILES Flexibase

37328890

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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	11.03	-42.17	1	2	1	22	278.391	6	↓ MOL2 SDF SMILES Flexibase

37328892

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)	3.85	11.04	-42.16	1	2	1	22	278.391	6	↓ MOL2 SDF SMILES Flexibase

37328936

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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)	3.26	9.12	-37.7	1	3	1	25	354.312	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	8.74	-43.55	1	3	1	25	354.312	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	11.37	-105.59	2	3	2	26	355.32	6	↓ MOL2 SDF SMILES Flexibase

37328938

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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)	2.45	8.5	-37.68	1	3	1	25	275.416	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	8.11	-42	1	3	1	25	275.416	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	10.75	-103.45	2	3	2	26	276.424	6	↓ MOL2 SDF SMILES Flexibase

37328942

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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)	2.62	8.57	-38.22	1	3	1	25	293.406	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	8.2	-44.15	1	3	1	25	293.406	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	10.82	-106.29	2	3	2	26	294.414	6	↓ MOL2 SDF SMILES Flexibase

42438042

Analogs

42438043
42438044
42438045

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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)	1.87	7.01	-40.33	3	4	1	65	289.399	6	↓ MOL2 SDF SMILES Flexibase

42438043

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42438044
42438045
42438042

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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)	1.87	6.83	-44.24	3	4	1	65	289.399	6	↓ MOL2 SDF SMILES Flexibase

42438044

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42438045
42438042
42438043

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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)	1.87	6.83	-44.19	3	4	1	65	289.399	6	↓ MOL2 SDF SMILES Flexibase

42438045

Analogs

42438042
42438043
42438044

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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)	1.87	7.01	-40.34	3	4	1	65	289.399	6	↓ MOL2 SDF SMILES Flexibase

42438176

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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)	1.99	7.11	-43.81	3	4	1	65	289.399	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 398
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 = 398 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=398&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": "398"        

    });
</script>

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