ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41513925

Analogs

41514117
41514948
41584868

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)	3.42	9.65	-48.55	2	6	1	63	418.517	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.86	-45.78	0	6	-1	65	416.501	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.28	-11.12	1	6	0	62	417.509	3	↓ MOL2 SDF SMILES Flexibase

41513927

Analogs

41514120
41514951
41584869

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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)	3.79	10.11	-41.36	2	6	1	63	432.544	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	10.88	-54.76	1	6	0	66	431.536	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.75	-9.5	1	6	0	62	431.536	4	↓ MOL2 SDF SMILES Flexibase

41513930

Analogs

41514121
41514954
41584870

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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)	3.45	8.94	-51.41	2	7	1	72	448.543	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	9.52	-55.44	1	7	0	75	447.535	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	7.15	-47.74	0	7	-1	74	446.527	4	↓ MOL2 SDF SMILES Flexibase

41513933

Analogs

41514124
41514957

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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)	3.83	9.86	-51.44	2	7	1	72	462.57	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	10.45	-55.35	1	7	0	75	461.562	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	8.07	-47.46	0	7	-1	74	460.554	5	↓ MOL2 SDF SMILES Flexibase

41514117

Analogs

41514948
41584868
41513925

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)	2.79	7.03	-50.93	3	7	1	83	448.543	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.32	-49.21	1	7	-1	85	446.527	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	4.74	-12.97	2	7	0	82	447.535	5	↓ MOL2 SDF SMILES Flexibase

41514120

Analogs

41514951
41584869
41513927

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)	3.16	7.77	-41.89	3	7	1	83	462.57	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.07	-48.98	1	7	-1	85	460.554	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	5.5	-11.66	2	7	0	82	461.562	6	↓ MOL2 SDF SMILES Flexibase

41514121

Analogs

41514954
41584870
41513930

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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)	2.82	6.31	-54.1	3	8	1	93	478.569	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.61	-51.21	1	8	-1	94	476.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	6.88	-40.88	2	8	0	95	477.561	6	↓ MOL2 SDF SMILES Flexibase

41514124

Analogs

41514957
41513933

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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)	3.19	7.24	-54.2	3	8	1	93	492.596	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	5.53	-50.92	1	8	-1	94	490.58	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	7.81	-40.76	2	8	0	95	491.588	7	↓ MOL2 SDF SMILES Flexibase

41514948

Analogs

41584868
41513925
41514117

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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)	3.79	10.03	-46.51	2	6	1	63	432.544	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	7.77	-9.88	1	6	0	62	431.536	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	8.53	-45.65	0	6	-1	65	430.528	4	↓ MOL2 SDF SMILES Flexibase

41514951

Analogs

41584869
41513927
41514120

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)	4.17	11.08	-42.19	2	6	1	63	446.571	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	11.66	-46.98	1	6	0	66	445.563	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.81	-9.73	1	6	0	62	445.563	5	↓ MOL2 SDF SMILES Flexibase

41514954

Analogs

41584870
41513930
41514121

Draw Identity 99% 90% 80% 70%

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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)	3.83	9.32	-49.6	2	7	1	72	462.57	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	7.82	-47.44	0	7	-1	74	460.554	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	10.08	-59.54	1	7	0	75	461.562	5	↓ MOL2 SDF SMILES Flexibase

41514957

Analogs

41513933
41514124

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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)	4.20	10.54	-50.25	2	7	1	72	476.597	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	8.27	-12.62	1	7	0	71	475.589	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	8.85	-47.38	0	7	-1	74	474.581	6	↓ MOL2 SDF SMILES Flexibase

41586033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.87	9	-14.58	1	8	0	88	475.545	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	9.78	-45.84	0	8	-1	91	474.537	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	11.23	-52.86	2	8	1	89	476.553	5	↓ MOL2 SDF SMILES Flexibase

41586034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	4.24	9.92	-14.24	1	8	0	88	489.572	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	10.69	-45.92	0	8	-1	91	488.564	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	12.13	-52.12	2	8	1	89	490.58	6	↓ MOL2 SDF SMILES Flexibase

41586035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	8.31	-16.18	1	9	0	97	505.571	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	9.06	-47.87	0	9	-1	100	504.563	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	10.53	-53.61	2	9	1	99	506.579	6	↓ MOL2 SDF SMILES Flexibase

41586036

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	4.28	9.21	-16.09	1	9	0	97	519.598	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	9.98	-48.11	0	9	-1	100	518.59	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	11.43	-52.82	2	9	1	99	520.606	7	↓ MOL2 SDF SMILES Flexibase

41586087

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	3.49	8.37	-14.73	1	8	0	88	461.518	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	9.14	-45.03	0	8	-1	91	460.51	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	10.61	-53.3	2	8	1	89	462.526	5	↓ MOL2 SDF SMILES Flexibase

41586088

Analogs

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Popular Name: ethyl ethyl

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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)	3.87	9.28	-14.46	1	8	0	88	475.545	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	10.05	-45.15	0	8	-1	91	474.537	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	11.49	-52.61	2	8	1	89	476.553	6	↓ MOL2 SDF SMILES Flexibase

41586089

Analogs

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Popular Name: ethyl ethyl

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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)	3.52	7.67	-16.3	1	9	0	97	491.544	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	8.42	-46.81	0	9	-1	100	490.536	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	9.9	-53.96	2	9	1	99	492.552	6	↓ MOL2 SDF SMILES Flexibase

41586090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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	8.86	-14.89	1	9	0	97	505.571	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	9.46	-48.27	0	9	-1	100	504.563	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	11.11	-50.88	2	9	1	99	506.579	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 538208
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 = 538208 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=538208&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": "538208"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

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