ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20118222

Analogs

20906326

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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)	2.92	8.38	-109.38	4	6	2	63	472.596	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	6.46	-39.67	3	6	1	58	471.588	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.25	-41.24	3	6	1	58	471.588	11	↓ MOL2 SDF SMILES Flexibase

23358188

Analogs

23362767
23374116
39543494

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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)	3.36	9.32	-115.64	4	5	2	53	423.045	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	8.15	-44.5	3	5	1	49	422.037	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	10.16	-105.06	4	5	2	50	423.045	8	↓ MOL2 SDF SMILES Flexibase

23358601

Analogs

23358816
20601687
20779168

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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)	2.67	8.39	-100.98	4	5	2	53	410.553	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	7.25	-38.94	3	5	1	49	409.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	9.13	-105.24	4	5	2	50	410.553	8	↓ MOL2 SDF SMILES Flexibase

23358761

Analogs

23359870
39552655
23339615
22920732

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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)	2.67	8.42	-112.03	4	5	2	53	410.553	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	7.28	-41.71	3	5	1	49	409.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	9.17	-109.64	4	5	2	50	410.553	8	↓ MOL2 SDF SMILES Flexibase

23358816

Analogs

23358601
20601687

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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)	2.29	7.63	-104.57	4	5	2	53	396.526	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.41	-42.16	3	5	1	49	395.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	8.29	-105.39	4	5	2	50	396.526	7	↓ MOL2 SDF SMILES Flexibase

23359749

Analogs

23362968
23374549

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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)	2.15	7.56	-98.49	4	5	2	53	378.536	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.34	-41.3	3	5	1	49	377.528	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	8.22	-102.22	4	5	2	50	378.536	7	↓ MOL2 SDF SMILES Flexibase

23359870

Analogs

23358761
22920732

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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)	2.29	7.66	-112.6	4	5	2	53	396.526	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	6.46	-43.87	3	5	1	49	395.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	8.32	-109.74	4	5	2	50	396.526	7	↓ MOL2 SDF SMILES Flexibase

23360016

Analogs

23361712
23338360
20455547

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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)	2.84	8.96	-101.18	4	5	2	53	388.6	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	7.83	-38.83	3	5	1	49	387.592	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.71	-101.98	4	5	2	50	388.6	8	↓ MOL2 SDF SMILES Flexibase

23361617

Analogs

32581972

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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)	2.67	7.89	-102.43	4	6	2	63	439.044	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.76	-39.26	3	6	1	58	438.036	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	8.64	-104.45	4	6	2	59	439.044	10	↓ MOL2 SDF SMILES Flexibase

23361712

Analogs

23338360
23360016

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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)	3.13	9.48	-112.02	4	5	2	53	402.627	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	8.31	-42.94	3	5	1	49	401.619	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	10.31	-102.3	4	5	2	50	402.627	8	↓ MOL2 SDF SMILES Flexibase

23361922

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)	2.85	8.08	-103.23	4	6	2	63	418.626	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	7.03	-41.24	3	6	1	58	417.618	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.91	-105.43	4	6	2	59	418.626	8	↓ MOL2 SDF SMILES Flexibase

23361954

Analogs

23363053
39552655

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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)	2.18	7.6	-105.58	4	5	2	53	378.536	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	6.39	-41.5	3	5	1	49	377.528	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	8.27	-105.24	4	5	2	50	378.536	7	↓ MOL2 SDF SMILES Flexibase

23361989

Analogs

19800010

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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	7.47	-99.92	4	6	2	63	440.579	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.34	-39.47	3	6	1	58	439.571	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	8.22	-105.47	4	6	2	59	440.579	10	↓ MOL2 SDF SMILES Flexibase

23362068

Analogs

19836482
20271819

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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)	2.67	8.39	-99.21	4	5	2	53	410.553	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	7.25	-38.69	3	5	1	49	409.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	9.14	-102.93	4	5	2	50	410.553	8	↓ MOL2 SDF SMILES Flexibase

23362143

Analogs

19836946
20455695

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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)	3.54	10.13	-92.8	4	5	2	53	416.654	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	9.15	-36.3	3	5	1	49	415.646	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.54	10.58	-104.75	4	5	2	50	416.654	8	↓ MOL2 SDF SMILES Flexibase

23362286

Analogs

23362815

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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)	3.60	9.85	-109.06	4	5	2	53	456.597	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.67	-39.48	3	5	1	49	455.589	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	10.64	-107.37	4	5	2	50	456.597	9	↓ MOL2 SDF SMILES Flexibase

23362379

Analogs

23340125
23340611

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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)	3.26	8.57	-37.86	3	5	1	49	441.562	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	9.38	-103.94	4	5	2	53	442.57	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	8.26	-36.91	3	5	1	49	441.562	9	↓ MOL2 SDF SMILES Flexibase

23362508

Analogs

23374118

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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	9.65	-104.1	4	6	2	63	446.68	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	8.68	-40.66	3	6	1	58	445.672	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	10.57	-105.27	4	6	2	59	446.68	9	↓ MOL2 SDF SMILES Flexibase

23362566

Analogs

39557665
19940030
20137096

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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)	2.27	7.58	-92.96	4	5	2	53	396.526	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	6.37	-40.14	3	5	1	49	395.518	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	8.23	-99.75	4	5	2	50	396.526	7	↓ MOL2 SDF SMILES Flexibase

23362752

Analogs

32516105
20601750

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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)	2.25	7.44	-92.28	4	6	2	63	440.579	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	6.3	-40.05	3	6	1	58	439.571	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	8.16	-100.44	4	6	2	59	440.579	10	↓ MOL2 SDF SMILES Flexibase

23362767

Analogs

23374116
39543494
23358188
20256294

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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)	3.07	8.51	-115.95	4	5	2	53	409.018	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.34	-44.83	3	5	1	49	408.01	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	9.35	-104.9	4	5	2	50	409.018	8	↓ MOL2 SDF SMILES Flexibase

23362793

Analogs

20996220

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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)	2.67	7.97	-97.1	4	5	2	53	394.991	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	6.73	-40.28	3	5	1	49	393.983	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	8.62	-101.54	4	5	2	50	394.991	7	↓ MOL2 SDF SMILES Flexibase

23362815

Analogs

23362286

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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)	3.31	9.3	-110.36	4	5	2	53	442.57	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.17	-40.72	3	5	1	49	441.562	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	10.05	-106.55	4	5	2	50	442.57	9	↓ MOL2 SDF SMILES Flexibase

23362968

Analogs

23374549
39557665
23359749

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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)	2.53	8.32	-94.81	4	5	2	53	392.563	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	7.18	-38.22	3	5	1	49	391.555	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	9.07	-102	4	5	2	50	392.563	8	↓ MOL2 SDF SMILES Flexibase

23363027

Analogs

19836946
20455695

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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)	2.86	8.82	-99.99	4	5	2	53	388.6	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	7.77	-39.42	3	5	1	49	387.592	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	9.65	-103.05	4	5	2	50	388.6	7	↓ MOL2 SDF SMILES Flexibase

23363053

Analogs

39552655
23361954

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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)	2.55	8.37	-104.44	4	5	2	53	392.563	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	7.23	-39.35	3	5	1	49	391.555	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	9.11	-105.13	4	5	2	50	392.563	8	↓ MOL2 SDF SMILES Flexibase

23363108

Analogs

32577598

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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)	2.89	8.4	-104.89	4	6	2	63	472.596	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.27	-39.91	3	6	1	58	471.588	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	9.15	-106.11	4	6	2	59	472.596	11	↓ MOL2 SDF SMILES Flexibase

23363205

Analogs

20996220

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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)	3.34	9.55	-92.91	4	5	2	53	423.045	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.38	-37.35	3	5	1	49	422.037	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	10.27	-101.37	4	5	2	50	423.045	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22334
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 = 22334 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22334&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": "22334"        

    });
</script>

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