ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41192675

Analogs

41192678
41060984
41060985

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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)	1.96	5.06	-35.64	2	3	1	29	252.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	6.1	-103.78	3	3	2	34	253.415	4	↓ MOL2 SDF SMILES Flexibase

41192678

Analogs

41192675
41060984
41060985

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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)	1.96	5.26	-33.03	2	3	1	29	252.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	6.1	-104.12	3	3	2	34	253.415	4	↓ MOL2 SDF SMILES Flexibase

41193248

Analogs

41193251
41189627
41189630

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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)	2.18	5.28	-37.51	2	3	1	29	266.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	6.27	-106.16	3	3	2	34	267.442	4	↓ MOL2 SDF SMILES Flexibase

41193251

Analogs

41189627
41189630
41193248

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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)	2.18	5.07	-41.6	2	3	1	29	266.434	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	6.27	-106.14	3	3	2	34	267.442	4	↓ MOL2 SDF SMILES Flexibase

41193774

Analogs

41193777
41190192
41190195

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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)	2.40	6.39	-35.75	2	3	1	29	280.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.44	-104.01	3	3	2	34	281.469	4	↓ MOL2 SDF SMILES Flexibase

41193777

Analogs

41190192
41190195
41193774

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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)	2.40	6.6	-33.16	2	3	1	29	280.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.43	-104.33	3	3	2	34	281.469	4	↓ MOL2 SDF SMILES Flexibase

41194177

Analogs

41194180
41190658
41190661

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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)	2.97	6.75	-37.05	2	3	1	29	294.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.75	-105.91	3	3	2	34	295.496	5	↓ MOL2 SDF SMILES Flexibase

41194180

Analogs

41190658
41190661
41194177

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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)	2.97	6.55	-41.13	2	3	1	29	294.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	7.75	-105.87	3	3	2	34	295.496	5	↓ MOL2 SDF SMILES Flexibase

41194588

Analogs

41194591
41194999
41191140
41191143
41191581

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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)	3.23	6.53	-37.18	2	3	1	29	294.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	7.55	-106.49	3	3	2	34	295.496	5	↓ MOL2 SDF SMILES Flexibase

41194591

Analogs

41194999
41195002
41191140
41191143
41191581

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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)	3.23	6.35	-41.2	2	3	1	29	294.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	7.54	-106.5	3	3	2	34	295.496	5	↓ MOL2 SDF SMILES Flexibase

41194999

Analogs

41195002
41191140
41191143
41191581
41191584

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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)	3.90	7.09	-36.58	2	3	1	29	308.515	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	8.11	-106.79	3	3	2	34	309.523	5	↓ MOL2 SDF SMILES Flexibase

41195002

Analogs

41191140
41191143
41191581
41191584
41194591

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)	3.90	6.9	-40.46	2	3	1	29	308.515	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.90	8.1	-106.8	3	3	2	34	309.523	5	↓ MOL2 SDF SMILES Flexibase

41195932

Analogs

41195934
41198478
41198480

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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)	1.75	4.71	-31.65	2	3	1	29	252.407	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	5.47	-99.67	3	3	2	34	253.415	3	↓ MOL2 SDF SMILES Flexibase

41195934

Analogs

41198478
41198480
41195932

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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)	1.75	4.72	-32.9	2	3	1	29	252.407	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.75	5.5	-99.64	3	3	2	34	253.415	3	↓ MOL2 SDF SMILES Flexibase

41196321

Analogs

41196323
41199049
41199052

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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)	1.97	5.24	-36.68	2	3	1	29	266.434	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	5.98	-103.58	3	3	2	34	267.442	3	↓ MOL2 SDF SMILES Flexibase

41196323

Analogs

41199049
41199052
41196321

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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)	1.97	5.09	-34.74	2	3	1	29	266.434	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	5.91	-103.58	3	3	2	34	267.442	3	↓ MOL2 SDF SMILES Flexibase

41196689

Analogs

41196691
41199543
41199545

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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)	2.19	5.91	-35.58	2	3	1	29	280.461	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.07	-100.15	3	3	2	34	281.469	3	↓ MOL2 SDF SMILES Flexibase

41196691

Analogs

41199543
41199545
41196689

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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)	2.19	5.94	-35.22	2	3	1	29	280.461	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	6.87	-99.88	3	3	2	34	281.469	3	↓ MOL2 SDF SMILES Flexibase

41196999

Analogs

41197001
41199998
41200001

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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)	2.77	6.7	-36.26	2	3	1	29	294.488	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.46	-103.32	3	3	2	34	295.496	4	↓ MOL2 SDF SMILES Flexibase

41197001

Analogs

41199998
41200001
41196999

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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)	2.77	6.58	-34.51	2	3	1	29	294.488	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	7.37	-103.41	3	3	2	34	295.496	4	↓ MOL2 SDF SMILES Flexibase

41197295

Analogs

41197297
41197526
41197528
41200456
41200459

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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)	3.03	6.51	-36.38	2	3	1	29	294.488	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.25	-103.9	3	3	2	34	295.496	4	↓ MOL2 SDF SMILES Flexibase

41197297

Analogs

41197526
41197528
41200456
41200459
41200790

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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)	3.03	6.37	-34.5	2	3	1	29	294.488	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.03	7.21	-104.09	3	3	2	34	295.496	4	↓ MOL2 SDF SMILES Flexibase

41197526

Analogs

41197528
41200456
41200459
41200790
41200794

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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)	3.70	6.77	-37.02	2	3	1	29	308.515	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	7.5	-103.03	3	3	2	34	309.523	4	↓ MOL2 SDF SMILES Flexibase

41197528

Analogs

41200456
41200459
41200790
41200794
41197295

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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)	3.70	6.91	-40.19	2	3	1	29	308.515	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	7.81	-104.26	3	3	2	34	309.523	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520542
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 = 520542 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520542&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": "520542"        

    });
</script>

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