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ZINC Item

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62954941

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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)	2.43	7.9	-33.72	1	6	0	81	279.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	5.72	-29.77	0	6	-1	80	278.332	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	8.35	-54.79	2	6	1	83	280.348	5	↓ MOL2 SDF SMILES Flexibase

62954958

Analogs

35018665

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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)	2.94	9.73	-37.08	1	3	1	26	263.405	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.54	-6.34	0	3	0	25	262.397	5	↓ MOL2 SDF SMILES Flexibase

62954965

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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)	2.88	8	-37.23	2	3	1	37	249.378	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	5.81	-6.51	1	3	0	36	248.37	5	↓ MOL2 SDF SMILES Flexibase

62954991

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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)	2.76	8.37	-33.99	1	6	0	81	293.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.19	-29.84	0	6	-1	80	292.359	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	8.82	-55.4	2	6	1	83	294.375	6	↓ MOL2 SDF SMILES Flexibase

69793599

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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)	2.21	7.23	-35.18	2	3	1	37	221.324	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	5.42	-6.4	1	3	0	36	220.316	3	↓ MOL2 SDF SMILES Flexibase

37331724

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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)	0.04	3.18	-45.59	3	8	0	125	280.284	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	0.99	-37.68	2	8	-1	123	279.276	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	3.63	-67.74	4	8	1	126	281.292	5	↓ MOL2 SDF SMILES Flexibase

37331852

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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)	2.16	7.69	-32.99	1	6	0	81	265.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.51	-29.96	0	6	-1	80	264.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	8.14	-53.65	2	6	1	83	266.321	4	↓ MOL2 SDF SMILES Flexibase

37331854

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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)	2.16	7.69	-32.64	1	6	0	81	265.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.89	-29.68	0	6	-1	80	264.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	8.14	-53.14	2	6	1	83	266.321	4	↓ MOL2 SDF SMILES Flexibase

37331856

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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)	2.16	7.69	-32.99	1	6	0	81	265.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.88	-29.89	0	6	-1	80	264.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	8.14	-53.49	2	6	1	83	266.321	4	↓ MOL2 SDF SMILES Flexibase

37331965

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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)	0.04	3.13	-37.91	3	8	0	125	280.284	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	0.96	-35.17	2	8	-1	123	279.276	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	3.58	-55.65	4	8	1	126	281.292	5	↓ MOL2 SDF SMILES Flexibase

37331967

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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)	0.04	3.13	-37.89	3	8	0	125	280.284	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.04	0.96	-35.15	2	8	-1	123	279.276	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	3.58	-55.7	4	8	1	126	281.292	5	↓ MOL2 SDF SMILES Flexibase

37332103

Analogs

42457481

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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)	1.68	7.12	-33.85	1	6	0	81	251.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.94	-29.76	0	6	-1	80	250.278	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	7.57	-54.01	2	6	1	83	252.294	4	↓ MOL2 SDF SMILES Flexibase

37332284

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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)	1.77	7	-31.02	1	6	0	81	251.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.97	-30.3	0	6	-1	80	250.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	7.46	-49.77	2	6	1	83	252.294	4	↓ MOL2 SDF SMILES Flexibase

37332286

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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)	1.77	7	-31	1	6	0	81	251.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	4.97	-30.34	0	6	-1	80	250.278	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	7.46	-49.74	2	6	1	83	252.294	4	↓ MOL2 SDF SMILES Flexibase

37332554

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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)	1.68	7.1	-32.91	1	6	0	81	251.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.93	-29.72	0	6	-1	80	250.278	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	7.55	-53.07	2	6	1	83	252.294	4	↓ MOL2 SDF SMILES Flexibase

37332556

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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)	1.68	7.1	-32.91	1	6	0	81	251.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.93	-29.7	0	6	-1	80	250.278	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	7.55	-53.07	2	6	1	83	252.294	4	↓ MOL2 SDF SMILES Flexibase

37333046

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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)	1.44	6.51	-33.46	1	6	0	81	237.259	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	4.34	-29.83	0	6	-1	80	236.251	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.95	-52.9	2	6	1	83	238.267	4	↓ MOL2 SDF SMILES Flexibase

37333287

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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)	2.10	7.24	-31.77	1	6	0	81	265.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.69	-48.66	2	6	1	83	266.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	5.08	-29.91	0	6	-1	80	264.305	4	↓ MOL2 SDF SMILES Flexibase

37333289

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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)	2.10	7.19	-29.93	1	6	0	81	265.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.63	-47.59	2	6	1	83	266.321	4	↓ MOL2 SDF SMILES Flexibase

37333291

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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)	2.10	7.19	-29.95	1	6	0	81	265.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.64	-47.65	2	6	1	83	266.321	4	↓ MOL2 SDF SMILES Flexibase

37333384

Analogs

35018576
35018721
35018722

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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	8.59	-31.7	1	3	1	26	235.351	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.45	-5.49	0	3	0	25	234.343	3	↓ MOL2 SDF SMILES Flexibase

37333386

Analogs

35018576
35018721
35018722

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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	8.52	-30.78	1	3	1	26	235.351	3	↓ MOL2 SDF SMILES Flexibase

37333388

Analogs

35018576
35018721
35018722

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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	8.52	-30.8	1	3	1	26	235.351	3	↓ MOL2 SDF SMILES Flexibase

37334570

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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)	2.31	7.6	-30.69	1	6	0	81	265.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.05	-49.95	2	6	1	83	266.321	5	↓ MOL2 SDF SMILES Flexibase

37334572

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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)	2.31	7.62	-30.73	1	6	0	81	265.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.07	-49.92	2	6	1	83	266.321	5	↓ MOL2 SDF SMILES Flexibase

37337299

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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)	0.17	5.51	-36.37	1	7	0	91	267.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.17	3.35	-30.62	0	7	-1	89	266.277	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	5.96	-57.64	2	7	1	92	268.293	5	↓ MOL2 SDF SMILES Flexibase

39490760

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)	1.14	5.68	-46.58	3	6	1	84	309.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.51	-12.39	2	6	0	83	308.378	6	↓ MOL2 SDF SMILES Flexibase

39490761

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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)	1.14	5.68	-46.57	3	6	1	84	309.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.51	-12.36	2	6	0	83	308.378	6	↓ MOL2 SDF SMILES Flexibase

42253869

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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)	0.60	3.58	-41.94	4	5	1	80	250.322	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	1.4	-13.26	3	5	0	79	249.314	5	↓ MOL2 SDF SMILES Flexibase

42253873

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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)	0.67	5.26	-39.07	3	5	1	70	264.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.67	3.08	-11.35	2	5	0	68	263.341	5	↓ MOL2 SDF SMILES Flexibase

42437990

Analogs

42437991
42437992
42437993

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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)	0.37	3.91	-38.36	3	8	0	125	294.311	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	3.15	-41.43	2	8	-1	123	293.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	4.37	-53.75	4	8	1	126	295.319	5	↓ MOL2 SDF SMILES Flexibase

42437991

Analogs

42437992
42437993
42437990

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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)	0.37	3.62	-40.48	3	8	0	125	294.311	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	1.59	-39.18	2	8	-1	123	293.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	4.08	-56.93	4	8	1	126	295.319	5	↓ MOL2 SDF SMILES Flexibase

42437992

Analogs

42437993
42437990
42437991

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.37	3.62	-40.52	3	8	0	125	294.311	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	1.59	-39.18	2	8	-1	123	293.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	4.08	-56.94	4	8	1	126	295.319	5	↓ MOL2 SDF SMILES Flexibase

42437993

Analogs

42437990
42437991
42437992

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.37	3.91	-38.34	3	8	0	125	294.311	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	3.15	-41.42	2	8	-1	123	293.303	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	4.37	-53.77	4	8	1	126	295.319	5	↓ MOL2 SDF SMILES Flexibase

42438163

Analogs

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)	0.49	3.9	-37.24	3	8	0	125	294.311	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.49	1.73	-34.83	2	8	-1	123	293.303	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	4.35	-56.28	4	8	1	126	295.319	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 112575
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 = 112575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=112575&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": "112575"        

    });
</script>

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