ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37075319

Analogs

20129803

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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)	4.39	11.12	-36.23	2	1	1	17	264.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	10.17	-2.53	1	1	0	12	263.384	4	↓ MOL2 SDF SMILES Flexibase

37075321

Analogs

20129803

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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)	4.39	11.03	-36.39	2	1	1	17	264.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	10.33	-2.27	1	1	0	12	263.384	4	↓ MOL2 SDF SMILES Flexibase

37075323

Analogs

20129803

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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)	4.39	11.03	-37.59	2	1	1	17	264.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	10.04	-3.46	1	1	0	12	263.384	4	↓ MOL2 SDF SMILES Flexibase

37075324

Analogs

20129803

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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)	4.39	11.36	-37.16	2	1	1	17	264.392	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.39	10.45	-2.49	1	1	0	12	263.384	4	↓ MOL2 SDF SMILES Flexibase

37075389

Analogs

13492313

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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)	4.34	8.27	-39.08	3	2	1	37	280.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	7.31	-4.64	2	2	0	32	279.383	4	↓ MOL2 SDF SMILES Flexibase

37075390

Analogs

13492313

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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)	4.34	8.17	-39	3	2	1	37	280.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	7.47	-4.02	2	2	0	32	279.383	4	↓ MOL2 SDF SMILES Flexibase

37075391

Analogs

13492313

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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)	4.34	8.17	-41.26	3	2	1	37	280.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	7.17	-4.82	2	2	0	32	279.383	4	↓ MOL2 SDF SMILES Flexibase

37075392

Analogs

13492313

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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)	4.34	8.5	-40.89	3	2	1	37	280.391	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.34	7.59	-4.03	2	2	0	32	279.383	4	↓ MOL2 SDF SMILES Flexibase

37229844

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)	4.84	11.8	-36.26	2	1	1	17	278.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	10.85	-2.58	1	1	0	12	277.411	4	↓ MOL2 SDF SMILES Flexibase

37229846

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)	4.84	11.71	-36.43	2	1	1	17	278.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	11.01	-2.28	1	1	0	12	277.411	4	↓ MOL2 SDF SMILES Flexibase

37229847

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)	4.84	11.71	-37.6	2	1	1	17	278.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	10.71	-3.51	1	1	0	12	277.411	4	↓ MOL2 SDF SMILES Flexibase

37229848

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)	4.84	12.04	-37.2	2	1	1	17	278.419	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	11.13	-2.49	1	1	0	12	277.411	4	↓ MOL2 SDF SMILES Flexibase

37229908

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)	5.07	11.49	-40.33	2	1	1	17	298.837	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	10.59	-2.13	1	1	0	12	297.829	4	↓ MOL2 SDF SMILES Flexibase

37229909

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)	5.07	11.72	-41.86	2	1	1	17	298.837	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	10.76	-2.52	1	1	0	12	297.829	4	↓ MOL2 SDF SMILES Flexibase

37229911

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)	5.07	11.79	-40.35	2	1	1	17	298.837	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	10.96	-2.85	1	1	0	12	297.829	4	↓ MOL2 SDF SMILES Flexibase

37229914

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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)	5.07	11.56	-41.99	2	1	1	17	298.837	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	10.79	-3.67	1	1	0	12	297.829	4	↓ MOL2 SDF SMILES Flexibase

37230006

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	11.02	-41.27	2	1	1	17	282.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	10.13	-2.77	1	1	0	12	281.374	4	↓ MOL2 SDF SMILES Flexibase

37230008

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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	11.26	-42.78	2	1	1	17	282.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	10.31	-3.18	1	1	0	12	281.374	4	↓ MOL2 SDF SMILES Flexibase

37230010

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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	11.34	-41.3	2	1	1	17	282.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	10.51	-3.45	1	1	0	12	281.374	4	↓ MOL2 SDF SMILES Flexibase

37230012

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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	11.1	-43.04	2	1	1	17	282.382	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	10.33	-4.31	1	1	0	12	281.374	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135603
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 = 135603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135603&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": "135603"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results