ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

33819068

Analogs

34086760
34086761
34086764
34086765
34086766

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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)	4.65	12.92	-40.78	1	9	1	90	464.546	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	13.58	-91.92	2	9	2	91	465.554	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	11.82	-21.26	0	9	0	89	463.538	7	↓ MOL2 SDF SMILES Flexibase

33819069

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)	5.79	14.96	-90.42	2	8	2	88	484.984	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.79	13.86	-57.81	1	8	1	87	483.976	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.79	13.19	-20.96	0	8	0	85	482.968	7	↓ MOL2 SDF SMILES Flexibase

33819070

Analogs

34086760
34086764
34086765
34086766
34086767

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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)	4.46	12.95	-39.86	1	9	1	96	471.578	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	11.85	-20.6	0	9	0	95	470.57	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.46	13.6	-86.88	2	9	2	97	472.586	8	↓ MOL2 SDF SMILES Flexibase

33819071

Analogs

34086760
34086764
34086765
28604512

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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)	5.73	11.91	-41.13	2	9	1	99	484.964	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.73	10.81	-21.51	1	9	0	97	483.956	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.73	12.59	-93.73	3	9	2	100	485.972	7	↓ MOL2 SDF SMILES Flexibase

33819072

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)	5.11	10.69	-42.17	2	10	1	108	480.545	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	9.59	-22.75	1	10	0	107	479.537	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.11	11.36	-93.52	3	10	2	109	481.553	8	↓ MOL2 SDF SMILES Flexibase

33819073

Analogs

34086760
34086765

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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)	6.36	12.49	-40.96	2	9	1	99	519.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	11.39	-21.45	1	9	0	97	518.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	13.16	-94.4	3	9	2	100	520.417	7	↓ MOL2 SDF SMILES Flexibase

33819074

Analogs

34086760
34086764
34086765
28604512

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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)	5.30	13.43	-40.92	1	9	1	90	498.991	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	12.33	-21.27	0	9	0	89	497.983	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.30	14.09	-92.14	2	9	2	91	499.999	7	↓ MOL2 SDF SMILES Flexibase

33819075

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)	5.14	15.12	-94.63	2	9	2	91	509.582	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	11.78	-22.61	0	9	0	89	507.566	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	12.88	-42.22	1	9	1	90	508.574	8	↓ MOL2 SDF SMILES Flexibase

33819076

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)	5.45	14.93	-92.55	2	9	2	91	512.01	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.45	11.59	-21.89	0	9	0	89	509.994	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.45	13.83	-63.91	1	9	1	90	511.002	8	↓ MOL2 SDF SMILES Flexibase

33819077

Analogs

34086755
34086760
34086761
34086762
34086764

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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)	5.43	14.96	-91.78	2	9	2	91	512.01	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.43	11.62	-21.48	0	9	0	89	509.994	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.43	12.72	-40.9	1	9	1	90	511.002	8	↓ MOL2 SDF SMILES Flexibase

33819078

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)	5.04	14.19	-91.64	2	10	2	104	525.993	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.04	10.85	-22.87	0	10	0	102	523.977	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.04	13.09	-63.73	1	10	1	103	524.985	7	↓ MOL2 SDF SMILES Flexibase

33819079

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)	6.36	12.42	-40.55	2	9	1	99	519.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	11.32	-21.03	1	9	0	97	518.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	13.1	-93.75	3	9	2	100	520.417	7	↓ MOL2 SDF SMILES Flexibase

33819080

Analogs

34086760
34086764
34086767
28604512

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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)	6.38	13.71	-40.26	2	9	1	99	492.6	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.38	12.62	-21.04	1	9	0	97	491.592	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.38	14.38	-90.96	3	9	2	100	493.608	9	↓ MOL2 SDF SMILES Flexibase

33819081

Analogs

34086760
34086764
34086767
28604512

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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)	5.96	15.26	-40.7	1	9	1	90	506.627	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.96	15.9	-91.62	2	9	2	91	507.635	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.96	14.16	-21.22	0	9	0	89	505.619	9	↓ MOL2 SDF SMILES Flexibase

33819082

Analogs

34086760
34086765

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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)	6.36	12.37	-42	2	9	1	99	519.409	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	11.27	-22.26	1	9	0	97	518.401	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.36	13.04	-96.68	3	9	2	100	520.417	7	↓ MOL2 SDF SMILES Flexibase

33819083

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)	5.65	16.95	-85.48	2	9	2	91	535.689	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.65	13.39	-20.75	0	9	0	89	533.673	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	15.85	-57.83	1	9	1	90	534.681	10	↓ MOL2 SDF SMILES Flexibase

33819084

Analogs

34086760
34086764
34086766
34086767
43100810

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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)	5.63	13.48	-92.15	2	9	2	97	520.508	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	12.82	-42.1	1	9	1	96	519.5	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.63	11.72	-21.8	0	9	0	95	518.492	9	↓ MOL2 SDF SMILES Flexibase

33819085

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)	5.51	14.6	-88.66	2	9	2	97	515.01	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	13.5	-55.94	1	9	1	96	514.002	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.51	12.85	-21.44	0	9	0	95	512.994	9	↓ MOL2 SDF SMILES Flexibase

33819086

Analogs

34086760
34086761
34086764
34086765
34086766

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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)	5.54	14.46	-88.36	2	9	2	97	515.01	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.54	12.7	-21.82	0	9	0	95	512.994	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.54	13.8	-40.79	1	9	1	96	514.002	9	↓ MOL2 SDF SMILES Flexibase

33819087

Analogs

34086760
34086764
34086766
34086767
43100810

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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)	5.15	12.88	-41.46	1	9	1	96	483.52	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	13.54	-91.74	2	9	2	97	484.528	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	11.78	-22.1	0	9	0	95	482.512	8	↓ MOL2 SDF SMILES Flexibase

33819088

Analogs

34086760

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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)	5.53	13.65	-42.71	1	9	1	96	497.547	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	14.31	-91.16	2	9	2	97	498.555	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	12.56	-23.62	0	9	0	95	496.539	8	↓ MOL2 SDF SMILES Flexibase

33819089

Analogs

34086760
34086765
28604512

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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)	5.65	12.66	-42.18	1	10	1	105	530.001	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	11.56	-23.1	0	10	0	104	528.993	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.65	13.32	-91.4	2	10	2	106	531.009	9	↓ MOL2 SDF SMILES Flexibase

33819090

Analogs

34086760
34086761
34086764
34086765
34086766

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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)	6.17	15.09	-42.46	1	9	1	96	515.59	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.17	13.99	-23.39	0	9	0	95	514.582	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.17	14.65	-59.07	1	9	1	96	515.59	8	↓ MOL2 SDF SMILES Flexibase

33819091

Analogs

34086760

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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)	6.02	15.08	-90.35	2	9	2	97	529.037	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.02	13.98	-57.46	1	9	1	96	528.029	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.02	14.42	-42.06	1	9	1	96	528.029	10	↓ MOL2 SDF SMILES Flexibase

33819092

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)	5.21	9.98	-46.49	1	9	1	109	453.862	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	8.88	-26.29	0	9	0	108	452.854	6	↓ MOL2 SDF SMILES Flexibase

33819093

Analogs

34086758
34086760
34086761
34086764
34086766

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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)	5.78	13.87	-41.56	1	8	1	87	489.474	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.78	12.77	-22.54	0	8	0	85	488.466	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13821
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 = 13821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13821&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": "13821"        

    });
</script>

ZINC 12

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Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations