ZINC 12

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ZINC Item

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35017051

Analogs

35017052
35017054
35017056

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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	9.47	-36.31	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.25	-1.3	1	1	0	12	249.423	5	↓ MOL2 SDF SMILES Flexibase

35017052

Analogs

35017054
35017056
35017051

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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	9.25	-38.08	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.14	-1.81	1	1	0	12	249.423	5	↓ MOL2 SDF SMILES Flexibase

35017054

Analogs

35017056
35017051
35017052

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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	9.46	-36.38	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.18	-1.48	1	1	0	12	249.423	5	↓ MOL2 SDF SMILES Flexibase

35017056

Analogs

35017051
35017052
35017054

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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	9.27	-37.96	2	1	1	17	250.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.07	-1.95	1	1	0	12	249.423	5	↓ MOL2 SDF SMILES Flexibase

35253658

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)	4.56	8.76	-41.84	2	1	1	17	256.822	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	7.62	-1.53	1	1	0	12	255.814	4	↓ MOL2 SDF SMILES Flexibase

35253660

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)	4.56	8.77	-41.8	2	1	1	17	256.822	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	7.63	-2.05	1	1	0	12	255.814	4	↓ MOL2 SDF SMILES Flexibase

35253661

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)	4.56	8.77	-41.84	2	1	1	17	256.822	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	7.55	-1.74	1	1	0	12	255.814	4	↓ MOL2 SDF SMILES Flexibase

35253662

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)	4.56	8.76	-41.86	2	1	1	17	256.822	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	7.58	-2.2	1	1	0	12	255.814	4	↓ MOL2 SDF SMILES Flexibase

37076285

Analogs

25081084
25081089
25081073
25081078
22502444

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.20	9.01	-33.67	2	3	1	43	280.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.12	-4.64	1	3	0	38	279.405	7	↓ MOL2 SDF SMILES Flexibase

37076286

Analogs

25081084
25081089
25081073
25081078
22502444

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.20	9.01	-33.93	2	3	1	43	280.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.9	-3.95	1	3	0	38	279.405	7	↓ MOL2 SDF SMILES Flexibase

37076287

Analogs

25081084
25081089
25081073
25081078
22502444

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	3.20	9	-33.93	2	3	1	43	280.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.05	-4.88	1	3	0	38	279.405	7	↓ MOL2 SDF SMILES Flexibase

37076288

Analogs

25081084
25081089
25081073
25081078
22502444

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.20	9.01	-33.66	2	3	1	43	280.413	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	7.83	-4.1	1	3	0	38	279.405	7	↓ MOL2 SDF SMILES Flexibase

37087760

Analogs

13388557
13388559
13388561
13388563
13389049

Draw Identity 99% 90% 80% 70%

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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)	2.90	8.6	-45.34	2	3	0	57	265.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.51	-43.6	1	3	-1	52	264.37	6	↓ MOL2 SDF SMILES Flexibase

37087761

Analogs

13388557
13388559
13388561
13388563
13389049

Draw Identity 99% 90% 80% 70%

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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)	2.90	8.62	-45.57	2	3	0	57	265.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.49	-44.38	1	3	-1	52	264.37	6	↓ MOL2 SDF SMILES Flexibase

37087762

Analogs

13388557
13388559
13388561
13388563
13389049

Draw Identity 99% 90% 80% 70%

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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)	2.90	8.62	-45.57	2	3	0	57	265.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.45	-43.8	1	3	-1	52	264.37	6	↓ MOL2 SDF SMILES Flexibase

37087763

Analogs

13388557
13388559
13388561
13388563
13389049

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	2.90	8.61	-45.35	2	3	0	57	265.378	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.41	-44.38	1	3	-1	52	264.37	6	↓ MOL2 SDF SMILES Flexibase

49541291

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)	4.82	9.75	-37.23	2	1	1	17	250.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	8.78	-1.31	1	1	0	12	249.423	6	↓ MOL2 SDF SMILES Flexibase

49541292

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)	4.82	9.74	-37.23	2	1	1	17	250.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	8.61	-1.98	1	1	0	12	249.423	6	↓ MOL2 SDF SMILES Flexibase

49541293

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)	4.82	9.74	-37.24	2	1	1	17	250.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	8.71	-1.46	1	1	0	12	249.423	6	↓ MOL2 SDF SMILES Flexibase

49541294

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)	4.82	9.75	-37.2	2	1	1	17	250.431	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	8.54	-2.17	1	1	0	12	249.423	6	↓ MOL2 SDF SMILES Flexibase

38123907

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)	2.55	4.85	-37.92	3	2	1	37	238.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.81	-3.86	2	2	0	32	237.368	5	↓ MOL2 SDF SMILES Flexibase

38123908

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)	2.55	4.85	-38.55	3	2	1	37	238.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.54	-4.45	2	2	0	32	237.368	5	↓ MOL2 SDF SMILES Flexibase

38123909

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)	2.55	4.84	-37.8	3	2	1	37	238.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.01	-3.71	2	2	0	32	237.368	5	↓ MOL2 SDF SMILES Flexibase

38123910

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)	2.55	4.85	-38.64	3	2	1	37	238.376	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	3.56	-4.42	2	2	0	32	237.368	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14881
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 = 14881 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14881&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": "14881"        

    });
</script>

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