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ZINC Item

Suppliers, Protomers, & Similar Substances

37106527

Analogs

45654261
45654263
19090131
19090134

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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)	1.08	9.14	-80.93	3	4	2	36	250.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	8.01	-35.53	2	4	1	34	249.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	9.86	-182.8	4	4	3	40	251.398	3	↓ MOL2 SDF SMILES Flexibase

37106528

Analogs

45654261
45654263
19090131
19090134

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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)	1.08	8.03	-76.26	3	4	2	36	250.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	7.29	-39.4	2	4	1	34	249.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	9.14	-182.36	4	4	3	40	251.398	3	↓ MOL2 SDF SMILES Flexibase

37106529

Analogs

45654261
45654263
19090131
19090134

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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)	1.08	7.98	-77.99	3	4	2	36	250.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	7.24	-38.31	2	4	1	34	249.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	9.14	-182.37	4	4	3	40	251.398	3	↓ MOL2 SDF SMILES Flexibase

37106530

Analogs

45654261
45654263

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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)	1.08	8.49	-77.8	3	4	2	36	250.39	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	7.45	-37.44	2	4	1	34	249.382	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	9.56	-182.98	4	4	3	40	251.398	3	↓ MOL2 SDF SMILES Flexibase

37106539

Analogs

45654261
45654263
19090131
19090134

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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)	1.75	10.33	-79.55	3	4	2	36	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	9.19	-33.24	2	4	1	34	277.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.85	-101.42	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase

37106540

Analogs

45654261
45654263
19090131
19090134

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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)	1.75	9.21	-75.15	3	4	2	36	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	8.48	-37.04	2	4	1	34	277.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.13	-101.6	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase

37106542

Analogs

45654261
45654263

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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)	1.75	9.16	-76.8	3	4	2	36	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	8.42	-36.01	2	4	1	34	277.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	7.91	-101.41	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase

37106543

Analogs

45654261
45654263
19090131
19090134

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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)	1.75	9.68	-76.54	3	4	2	36	278.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	8.63	-35.27	2	4	1	34	277.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	8.55	-101.86	3	4	2	39	278.444	4	↓ MOL2 SDF SMILES Flexibase

37106552

Analogs

45654261
45654263
19090131
19090134

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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	9.8	-80.46	3	4	2	36	264.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	8.67	-34.64	2	4	1	34	263.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	10.52	-183.74	4	4	3	40	265.425	4	↓ MOL2 SDF SMILES Flexibase

37106553

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	8.69	-75.84	3	4	2	36	264.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	7.95	-38.4	2	4	1	34	263.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	9.8	-183.11	4	4	3	40	265.425	4	↓ MOL2 SDF SMILES Flexibase

37106554

Analogs

19090131
19090134

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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	8.64	-77.51	3	4	2	36	264.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	7.9	-37.29	2	4	1	34	263.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	9.8	-183.19	4	4	3	40	265.425	4	↓ MOL2 SDF SMILES Flexibase

37106555

Analogs

19090131
19090134

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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	9.16	-77.28	3	4	2	36	264.417	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	8.11	-36.6	2	4	1	34	263.409	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	10.23	-183.84	4	4	3	40	265.425	4	↓ MOL2 SDF SMILES Flexibase

37106561

Analogs

19090131
19090134

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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)	1.96	10.55	-81.65	3	4	2	36	278.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	9.41	-35.22	2	4	1	34	277.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	11.26	-186.12	4	4	3	40	279.452	5	↓ MOL2 SDF SMILES Flexibase

37106563

Analogs

19090131
19090134

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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)	1.96	9.43	-76.89	3	4	2	36	278.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	8.7	-39.15	2	4	1	34	277.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	10.54	-185.48	4	4	3	40	279.452	5	↓ MOL2 SDF SMILES Flexibase

37106565

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)	1.96	9.38	-78.48	3	4	2	36	278.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	8.64	-37.95	2	4	1	34	277.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	10.55	-185.54	4	4	3	40	279.452	5	↓ MOL2 SDF SMILES Flexibase

37106566

Analogs

19090131
19090134

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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)	1.96	10.04	-79.06	3	4	2	36	278.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	8.99	-36.81	2	4	1	34	277.436	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	10.94	-186.12	4	4	3	40	279.452	5	↓ MOL2 SDF SMILES Flexibase

37107279

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)	1.89	10.36	-77.22	3	4	2	36	278.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	11.07	-180.81	4	4	3	40	279.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	9.22	-33.98	2	4	1	34	277.436	3	↓ MOL2 SDF SMILES Flexibase

37107281

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)	1.89	10.62	-81.87	3	4	2	36	278.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	11.04	-186.33	4	4	3	40	279.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	9.49	-31.59	2	4	1	34	277.436	3	↓ MOL2 SDF SMILES Flexibase

37107282

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)	1.89	10.09	-80.93	3	4	2	36	278.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	10.67	-182.01	4	4	3	40	279.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	8.97	-34.32	2	4	1	34	277.436	3	↓ MOL2 SDF SMILES Flexibase

37107285

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)	1.89	10.41	-80.23	3	4	2	36	278.444	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	10.99	-181.97	4	4	3	40	279.452	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	9.28	-34.21	2	4	1	34	277.436	3	↓ MOL2 SDF SMILES Flexibase

37313963

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)	0.44	7.72	-48.82	2	5	1	55	277.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	6.93	-12.46	1	5	0	50	276.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	8.85	-113.83	3	5	2	56	278.4	3	↓ MOL2 SDF SMILES Flexibase

37313964

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)	0.44	7.41	-57.62	2	5	1	55	277.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	6.21	-12.63	1	5	0	50	276.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	8.15	-114.79	3	5	2	56	278.4	3	↓ MOL2 SDF SMILES Flexibase

37313965

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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)	0.44	7.4	-57.57	2	5	1	55	277.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	6.15	-12.31	1	5	0	50	276.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	8.14	-114.83	3	5	2	56	278.4	3	↓ MOL2 SDF SMILES Flexibase

37313966

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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)	0.44	7.47	-51.52	2	5	1	55	277.392	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	6.39	-13.41	1	5	0	50	276.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.44	8.57	-114.54	3	5	2	56	278.4	3	↓ MOL2 SDF SMILES Flexibase

37314035

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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)	1.24	7.65	-40.73	2	4	1	38	273.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	6.93	-6.49	1	4	0	33	272.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	8.79	-103.5	3	4	2	39	274.412	4	↓ MOL2 SDF SMILES Flexibase

37314036

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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)	1.24	7.33	-49.57	2	4	1	38	273.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	6.22	-7.01	1	4	0	33	272.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	8.07	-103.27	3	4	2	39	274.412	4	↓ MOL2 SDF SMILES Flexibase

37314037

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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)	1.24	7.34	-49.56	2	4	1	38	273.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	6.16	-6.77	1	4	0	33	272.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	8.07	-103.34	3	4	2	39	274.412	4	↓ MOL2 SDF SMILES Flexibase

37314038

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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)	1.24	7.38	-40.51	2	4	1	38	273.404	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	6.38	-7.17	1	4	0	33	272.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.24	8.5	-103.86	3	4	2	39	274.412	4	↓ MOL2 SDF SMILES Flexibase

37314055

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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)	0.36	5.18	-51.47	4	6	1	81	278.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	4.27	-11.8	3	6	0	76	277.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.69	-116.39	5	6	2	82	279.388	3	↓ MOL2 SDF SMILES Flexibase

37314056

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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)	0.36	4.83	-58.47	4	6	1	81	278.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	3.64	-12.84	3	6	0	76	277.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.35	-113.68	5	6	2	82	279.388	3	↓ MOL2 SDF SMILES Flexibase

37314057

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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)	0.36	4.83	-60.15	4	6	1	81	278.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	3.8	-14.42	3	6	0	76	277.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.34	-110.71	5	6	2	82	279.388	3	↓ MOL2 SDF SMILES Flexibase

37314058

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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)	0.36	4.85	-49.57	4	6	1	81	278.38	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	3.99	-13.03	3	6	0	76	277.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	5.36	-115.05	5	6	2	82	279.388	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 150249
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 = 150249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=150249&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": "150249"        

    });
</script>

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