ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

18959924

Analogs

31944757
5351899

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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)	2.36	9.43	-15.96	0	4	0	52	318.423	4	↓ MOL2 SDF SMILES Flexibase

20892171

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)	2.78	8.43	-13.6	0	4	0	52	336.463	4	↓ MOL2 SDF SMILES Flexibase

20896221

Analogs

20896224
20896232
20896235
20896238
20896241

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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)	2.36	7.19	-27.89	2	7	0	93	408.53	4	↓ MOL2 SDF SMILES Flexibase

20896224

Analogs

20896232
20896235
20896238
20896241
14566545

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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)	2.36	7.17	-27.92	2	7	0	93	408.53	4	↓ MOL2 SDF SMILES Flexibase

20896232

Analogs

20896235
20896221
20896224

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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)	1.98	5.78	-27.89	3	7	0	107	394.503	4	↓ MOL2 SDF SMILES Flexibase

20896235

Analogs

20896221
20896224
20896232

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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)	1.98	5.76	-27.86	3	7	0	107	394.503	4	↓ MOL2 SDF SMILES Flexibase

20896238

Analogs

20896241
14566545
14566547
20896221
20896224

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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)	2.73	8.05	-27.14	2	7	0	93	422.557	5	↓ MOL2 SDF SMILES Flexibase

20896241

Analogs

14566545
14566547
20896221
20896224

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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)	2.73	8.03	-27.17	2	7	0	93	422.557	5	↓ MOL2 SDF SMILES Flexibase

21542191

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)	0.91	6.16	-22.65	2	7	0	104	349.393	6	↓ MOL2 SDF SMILES Flexibase

22993060

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)	2.95	7.56	-21.4	2	6	0	84	437.612	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	6.46	-52.17	1	6	-1	87	436.604	10	↓ MOL2 SDF SMILES Flexibase

23005830

Analogs

25464882
25465064
25465251
25467544
25470766

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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)	3.33	9.27	-52.63	3	6	1	79	465.69	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	6.33	-26.09	2	6	0	78	464.682	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.26	-71.5	2	6	0	82	464.682	10	↓ MOL2 SDF SMILES Flexibase

25464174

Analogs

25464882
25465064
25465251
25465620
25465626

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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)	1.94	5.1	-21.27	2	6	0	84	395.531	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.96	-52.35	1	6	-1	87	394.523	8	↓ MOL2 SDF SMILES Flexibase

25464882

Analogs

29506333
29873034
29873042
29896351
29896809

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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)	2.21	5.85	-21.6	2	6	0	84	409.558	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.72	-52.36	1	6	-1	87	408.55	9	↓ MOL2 SDF SMILES Flexibase

25465064

Analogs

29506333
29873034
29873042
29896351
29896809

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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)	2.59	6.82	-21.55	2	6	0	84	423.585	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.69	-52.27	1	6	-1	87	422.577	10	↓ MOL2 SDF SMILES Flexibase

25465251

Analogs

29506333
29873034
29873042
29896351
29896809

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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)	2.58	7.82	-30.92	4	7	0	99	453.64	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.74	-59.4	3	7	-1	102	452.632	9	↓ MOL2 SDF SMILES Flexibase

57946123

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)	2.21	11.08	-21.96	0	7	0	82	405.501	7	↓ MOL2 SDF SMILES Flexibase

60559498

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)	1.07	6.38	-27.4	2	7	0	98	390.49	6	↓ MOL2 SDF SMILES Flexibase

14566545

Analogs

14566547
20896221
20896224
20896238
20896241

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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)	3.48	9.4	-22.07	2	7	0	93	450.611	6	↓ MOL2 SDF SMILES Flexibase

14566547

Analogs

20896221
20896224
20896238
20896241
14566545

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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)	3.48	9.41	-22.21	2	7	0	93	450.611	6	↓ MOL2 SDF SMILES Flexibase

69161099

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)	1.86	5.26	-13.66	2	5	0	67	307.4	4	↓ MOL2 SDF SMILES Flexibase

69362201

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)	1.92	8.58	-23.37	0	6	0	64	377.491	7	↓ MOL2 SDF SMILES Flexibase

69830658

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)	2.61	7.98	-19.79	1	5	0	64	347.465	4	↓ MOL2 SDF SMILES Flexibase

69831322

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)	1.80	6.68	-20.74	1	5	0	64	319.411	4	↓ MOL2 SDF SMILES Flexibase

70090874

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)	3.31	6.71	-13.32	1	3	0	46	296.804	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	4.53	-44.31	0	3	-1	49	295.796	2	↓ MOL2 SDF SMILES Flexibase

70090879

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)	3.67	7.11	-10.61	1	3	0	46	310.831	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	5.23	-45.17	0	3	-1	49	309.823	2	↓ MOL2 SDF SMILES Flexibase

70090880

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)	3.67	7.09	-11.9	1	3	0	46	310.831	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	5.23	-45	0	3	-1	49	309.823	2	↓ MOL2 SDF SMILES Flexibase

70090935

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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)	2.43	7.59	-46.72	1	5	-1	86	319.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	5.61	-14.23	2	5	0	83	320.395	4	↓ MOL2 SDF SMILES Flexibase

41074086

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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)	1.56	6.14	-54.7	1	6	-1	95	321.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.04	-110.96	0	6	-2	98	320.351	5	↓ MOL2 SDF SMILES Flexibase

41202020

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)	2.27	7.79	-46.61	1	5	-1	86	319.387	4	↓ MOL2 SDF SMILES Flexibase

41204201

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)	3.73	7.73	-13.19	1	3	0	46	310.831	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	5.56	-44.06	0	3	-1	49	309.823	3	↓ MOL2 SDF SMILES Flexibase

41204207

Analogs

41204209

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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	8.13	-10.41	1	3	0	46	324.858	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	6.27	-44.9	0	3	-1	49	323.85	3	↓ MOL2 SDF SMILES Flexibase

41204209

Analogs

41204207

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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	8.11	-11.72	1	3	0	46	324.858	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	6.27	-44.79	0	3	-1	49	323.85	3	↓ MOL2 SDF SMILES Flexibase

41770572

Analogs

31944397
31944398

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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)	3.73	5.78	-10.5	1	3	0	46	280.399	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38173
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 = 38173 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38173&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": "38173"        

    });
</script>

ZINC 12

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