ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53376866

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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)	1.55	5.04	-32.25	2	3	1	26	227.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	2.76	-2.94	1	3	0	24	226.364	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.46	-109.37	3	3	2	30	228.38	6	↓ MOL2 SDF SMILES Flexibase

53376869

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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)	1.55	5.13	-31.59	2	3	1	26	227.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	2.86	-2.01	1	3	0	24	226.364	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	6.47	-109.32	3	3	2	30	228.38	6	↓ MOL2 SDF SMILES Flexibase

53376965

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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)	2.23	7.19	-111.37	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.68	-2.37	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	5.93	-34.08	2	3	1	26	241.399	6	↓ MOL2 SDF SMILES Flexibase

53376968

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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)	2.23	6.9	-108.52	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.45	-1.97	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	4.64	-33.8	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53376972

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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)	2.23	6.93	-108.92	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.43	-2.5	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	4.67	-34.08	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53376976

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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)	2.23	7.16	-110.22	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	4.01	-1.16	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	4.89	-34.21	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53381903

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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)	1.93	5.39	-31.42	2	3	1	26	241.399	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.3	-2.59	1	3	0	24	240.391	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	4.73	-36.34	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase

53381905

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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)	1.93	5.49	-30.54	2	3	1	26	241.399	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.4	-1.8	1	3	0	24	240.391	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	6.83	-109.14	3	3	2	30	242.407	7	↓ MOL2 SDF SMILES Flexibase

53381973

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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	7.56	-111.03	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	5.51	-35.63	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.59	-32.42	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase

53381976

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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	7.28	-107.95	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.06	-31.25	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	5.23	-34.84	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase

53489683

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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)	1.88	5.66	-30.07	2	3	1	26	241.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.83	-2.3	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.24	-33.63	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53489685

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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)	1.88	5.8	-27.17	2	3	1	26	241.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.36	-2.61	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.15	-34.04	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53489688

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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)	1.88	5.66	-27.88	2	3	1	26	241.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.84	-1.89	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	5.18	-33.6	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase

53489689

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)	1.88	5.84	-27.51	2	3	1	26	241.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.45	-1.77	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	7.13	-110.12	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53491003

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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)	2.26	6.23	-28.45	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.7	-2.16	1	3	0	24	254.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.09	-32.49	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase

53491005

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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)	2.26	7.27	-26.79	2	3	1	26	255.426	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	3.9	-2.11	1	3	0	24	254.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	5.63	-34.08	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase

53495439

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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	6.36	-32.27	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.23	-1.25	1	3	0	24	254.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.82	-106.06	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

53495440

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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	5.85	-30.45	2	3	1	29	255.426	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	5.11	-2.26	1	3	0	24	254.418	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	8.07	-107.47	3	3	2	30	256.434	7	↓ MOL2 SDF SMILES Flexibase

53496206

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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)	2.23	5.14	-31.19	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.95	-1.75	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.1	-107.81	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

53496207

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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)	2.23	5.1	-31.79	2	3	1	29	241.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.52	-2.54	1	3	0	24	240.391	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	7.15	-108.56	3	3	2	30	242.407	6	↓ MOL2 SDF SMILES Flexibase

42466487

Analogs

43966789
52510577
52510579
53344057
53344058

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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)	1.90	4.11	-36.32	2	3	1	29	227.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	2.9	-3.04	1	3	0	24	226.364	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.3	-31.79	2	3	1	26	227.372	6	↓ MOL2 SDF SMILES Flexibase

42466489

Analogs

43966789
52510577
52510579
53344057
53344058

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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)	1.90	4.15	-36.62	2	3	1	29	227.372	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	2.95	-3.19	1	3	0	24	226.364	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.33	-31.87	2	3	1	26	227.372	6	↓ MOL2 SDF SMILES Flexibase

42471344

Analogs

43966789
52510577
52510579
53344057
53344058

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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)	2.28	5.02	-36.55	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	3.81	-2.56	1	3	0	24	240.391	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	6.03	-30.01	2	3	1	26	241.399	7	↓ MOL2 SDF SMILES Flexibase

42471347

Analogs

43966789
52510577
52510579
53344057
53344058

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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)	2.28	4.75	-36.3	2	3	1	29	241.399	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	3.53	-2.66	1	3	0	24	240.391	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	5.72	-30.1	2	3	1	26	241.399	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 53812
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 = 53812 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=53812&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": "53812"        

    });
</script>

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