ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

36151139

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)	1.46	4.12	-58.67	3	6	1	75	349.48	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	1.69	-48.67	2	6	0	78	348.472	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.77	-11.64	2	6	0	70	348.472	5	↓ MOL2 SDF SMILES Flexibase

36152123

Analogs

36152127

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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)	1.94	4.72	-58.51	3	6	1	75	363.507	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.37	-11.25	2	6	0	70	362.499	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.64	-48.18	3	6	1	71	363.507	5	↓ MOL2 SDF SMILES Flexibase

36152127

Analogs

36152123

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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)	1.94	4.73	-58.52	3	6	1	75	363.507	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.37	-11.3	2	6	0	70	362.499	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.94	5.63	-48.13	3	6	1	71	363.507	5	↓ MOL2 SDF SMILES Flexibase

36155982

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	4.57	-50.97	3	7	1	83	421.587	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	3.84	-13.16	2	7	0	82	420.579	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	3.32	-47.28	2	7	0	86	420.579	7	↓ MOL2 SDF SMILES Flexibase

36155989

Analogs

36155992
36156008
36156010

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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)	1.78	5.39	-56.52	3	8	1	92	465.64	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	3.22	-14.47	2	8	0	91	464.632	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	2.86	-44.64	2	8	0	95	464.632	10	↓ MOL2 SDF SMILES Flexibase

36155992

Analogs

36156008
36156010
36155989

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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)	1.78	5.6	-58.25	3	8	1	92	465.64	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	3.35	-16.1	2	8	0	91	464.632	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	2.97	-50.4	2	8	0	95	464.632	10	↓ MOL2 SDF SMILES Flexibase

36155994

Analogs

36155997
36156003
36156005

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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)	2.50	6.19	-51.65	3	7	1	83	435.614	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.16	-12.87	2	7	0	82	434.606	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	3.76	-44.1	2	7	0	86	434.606	9	↓ MOL2 SDF SMILES Flexibase

36155997

Analogs

36156003
36156005
36155994

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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)	2.50	6.1	-51.27	3	7	1	83	435.614	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.84	-13.46	2	7	0	82	434.606	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	4.68	-42.16	2	7	0	86	434.606	9	↓ MOL2 SDF SMILES Flexibase

36155999

Analogs

36156001
36156016
36156018

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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)	2.17	6.14	-56.34	3	8	1	92	479.667	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.97	-14.4	2	8	0	91	478.659	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.62	-44.71	2	8	0	95	478.659	11	↓ MOL2 SDF SMILES Flexibase

36156001

Analogs

36156016
36156018
36155999

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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)	2.17	6.34	-58.05	3	8	1	92	479.667	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	4.1	-15.96	2	8	0	91	478.659	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	3.71	-50.21	2	8	0	95	478.659	11	↓ MOL2 SDF SMILES Flexibase

36156003

Analogs

36156005
36155994
36155997

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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)	1.94	5.26	-54.17	3	7	1	83	421.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.15	-13.33	2	7	0	82	420.579	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	2.94	-47.99	2	7	0	86	420.579	8	↓ MOL2 SDF SMILES Flexibase

36156005

Analogs

36155994
36155997
36156003

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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)	1.94	5.32	-50.75	3	7	1	83	421.587	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	3.07	-13.46	2	7	0	82	420.579	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.91	-41.96	2	7	0	86	420.579	8	↓ MOL2 SDF SMILES Flexibase

36156008

Analogs

36156010
36155989
36155992

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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	5.78	-56.39	3	8	1	92	479.667	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.6	-14.43	2	8	0	91	478.659	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.26	-44.52	2	8	0	95	478.659	10	↓ MOL2 SDF SMILES Flexibase

36156010

Analogs

36155989
36155992
36156008

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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	5.98	-58.25	3	8	1	92	479.667	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.74	-15.98	2	8	0	91	478.659	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.34	-50.16	2	8	0	95	478.659	10	↓ MOL2 SDF SMILES Flexibase

36156012

Analogs

36156014
36204916
36204919

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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)	2.05	7.08	-60.31	3	9	1	109	493.65	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	4.92	-16.7	2	9	0	108	492.642	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.57	-50.52	2	9	0	112	492.642	12	↓ MOL2 SDF SMILES Flexibase

36156014

Analogs

36204916
36204919
36156012

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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)	2.05	7.3	-60.8	3	9	1	109	493.65	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	5.05	-17.31	2	9	0	108	492.642	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	4.67	-52.04	2	9	0	112	492.642	12	↓ MOL2 SDF SMILES Flexibase

36156016

Analogs

36156018
36156047
36156049
36156055
36156057

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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)	1.42	4.65	-56.57	3	8	1	92	451.613	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.47	-14.77	2	8	0	91	450.605	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.11	-44.96	2	8	0	95	450.605	10	↓ MOL2 SDF SMILES Flexibase

36156018

Analogs

36156047
36156049
36156055
36156057
36155999

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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)	1.42	4.85	-58.21	3	8	1	92	451.613	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	2.6	-16.28	2	8	0	91	450.605	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	2.21	-50.48	2	8	0	95	450.605	10	↓ MOL2 SDF SMILES Flexibase

36156047

Analogs

36156049
36156016
36156018

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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)	1.69	5.21	-57.15	3	8	1	92	463.624	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.04	-14.92	2	8	0	91	462.616	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	2.7	-45.33	2	8	0	95	462.616	11	↓ MOL2 SDF SMILES Flexibase

36156049

Analogs

36156016
36156018
36156047

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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)	1.69	5.42	-58.91	3	8	1	92	463.624	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	3.18	-16.61	2	8	0	91	462.616	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	2.79	-51.09	2	8	0	95	462.616	11	↓ MOL2 SDF SMILES Flexibase

36156051

Analogs

36156053

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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)	1.20	5.19	-59.65	3	8	1	92	461.608	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.01	-16.93	2	8	0	91	460.6	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	2.67	-46.95	2	8	0	95	460.6	10	↓ MOL2 SDF SMILES Flexibase

36156053

Analogs

36156051

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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)	1.20	5.39	-61.92	3	8	1	92	461.608	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.15	-18.9	2	8	0	91	460.6	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	2.75	-53.79	2	8	0	95	460.6	10	↓ MOL2 SDF SMILES Flexibase

36156055

Analogs

36156057
36156016
36156018

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)	1.04	3.72	-56.82	3	8	1	92	437.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	1.63	-15.66	2	8	0	91	436.578	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	1.62	-44.91	2	8	0	95	436.578	9	↓ MOL2 SDF SMILES Flexibase

36156057

Analogs

36156016
36156018
36156055

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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)	1.04	3.76	-52.59	3	8	1	92	437.586	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	1.54	-15.81	2	8	0	91	436.578	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	2.34	-43.4	2	8	0	95	436.578	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 73012
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 = 73012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=73012&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": "73012"        

    });
</script>

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