ZINC 12

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	10.19	-51.41	2	5	1	67	366.485	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.11	-10.83	1	5	0	65	365.477	10	↓ MOL2 SDF SMILES Flexibase

52826030

Analogs

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)	3.79	10.68	-51.14	2	5	1	67	366.485	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.61	-11.21	1	5	0	65	365.477	10	↓ MOL2 SDF SMILES Flexibase

52906822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.48	8.03	-46.27	3	6	1	72	390.891	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	5.99	-11.45	2	6	0	71	389.883	9	↓ MOL2 SDF SMILES Flexibase

52907897

Analogs

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)	3.71	9.69	-36.38	2	4	1	43	341.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	7.71	-7.67	1	4	0	42	340.467	8	↓ MOL2 SDF SMILES Flexibase

52907899

Analogs

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)	3.71	9.68	-38.83	2	4	1	43	341.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	7.75	-8.79	1	4	0	42	340.467	8	↓ MOL2 SDF SMILES Flexibase

52908021

Analogs

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)	3.70	9.45	-38.74	2	5	1	52	371.501	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.47	-9.59	1	5	0	51	370.493	10	↓ MOL2 SDF SMILES Flexibase

52908022

Analogs

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)	3.70	9.45	-41.13	2	5	1	52	371.501	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.52	-10.68	1	5	0	51	370.493	10	↓ MOL2 SDF SMILES Flexibase

52908030

Analogs

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)	3.68	9.68	-35.88	2	4	1	43	341.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	7.7	-7.58	1	4	0	42	340.467	8	↓ MOL2 SDF SMILES Flexibase

52908032

Analogs

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)	3.68	9.67	-38.32	2	4	1	43	341.475	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.68	7.74	-8.73	1	4	0	42	340.467	8	↓ MOL2 SDF SMILES Flexibase

52908239

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.46	8.18	-40.25	3	6	1	72	370.473	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.22	-11.26	2	6	0	71	369.465	8	↓ MOL2 SDF SMILES Flexibase

52908240

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.46	8.17	-42.33	3	6	1	72	370.473	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	6.24	-12.12	2	6	0	71	369.465	8	↓ MOL2 SDF SMILES Flexibase

22358140

Analogs

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)	3.75	11.23	-38.94	1	4	1	34	424.334	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.97	-13.85	0	4	0	33	423.326	7	↓ MOL2 SDF SMILES Flexibase

22358142

Analogs

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)	3.75	11.12	-36.73	1	4	1	34	424.334	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	8.72	-9.04	0	4	0	33	423.326	7	↓ MOL2 SDF SMILES Flexibase

53616874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	4.09	6.28	-11.18	3	6	0	79	383.492	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.3	-42.22	4	6	1	84	384.5	9	↓ MOL2 SDF SMILES Flexibase

53616879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	4.09	6.18	-12.01	3	6	0	79	383.492	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.31	-42.74	4	6	1	84	384.5	9	↓ MOL2 SDF SMILES Flexibase

53617303

Analogs

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)	4.32	7.89	-7.9	2	4	0	50	354.494	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	8.82	-38.7	3	4	1	55	355.502	9	↓ MOL2 SDF SMILES Flexibase

53617307

Analogs

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)	4.32	7.72	-8.57	2	4	0	50	354.494	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	8.82	-38.36	3	4	1	55	355.502	9	↓ MOL2 SDF SMILES Flexibase

53617472

Analogs

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)	4.29	7.86	-8.17	2	4	0	50	354.494	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	8.96	-40.15	3	4	1	55	355.502	9	↓ MOL2 SDF SMILES Flexibase

53617474

Analogs

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)	4.34	7.9	-7.91	2	4	0	50	354.494	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	8.83	-39.02	3	4	1	55	355.502	9	↓ MOL2 SDF SMILES Flexibase

53617478

Analogs

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)	4.34	7.73	-8.63	2	4	0	50	354.494	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.34	8.83	-38.92	3	4	1	55	355.502	9	↓ MOL2 SDF SMILES Flexibase

56852069

Analogs

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)	2.33	6.1	-7.41	2	3	0	41	268.36	6	↓ MOL2 SDF SMILES Flexibase

56852070

Analogs

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)	2.33	6.19	-8.63	2	3	0	41	268.36	6	↓ MOL2 SDF SMILES Flexibase

57968345

Analogs

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)	3.34	6.93	-12.6	2	5	0	60	354.45	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.29	-53.78	3	5	1	64	355.458	10	↓ MOL2 SDF SMILES Flexibase

57968354

Analogs

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)	3.09	5.04	-11.83	2	4	0	50	320.339	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	6.4	-50.89	3	4	1	55	321.347	8	↓ MOL2 SDF SMILES Flexibase

57968437

Analogs

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)	3.40	6.23	-13.78	2	6	0	69	384.476	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.58	-55.89	3	6	1	73	385.484	11	↓ MOL2 SDF SMILES Flexibase

57968670

Analogs

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)	3.15	4.34	-13.02	2	5	0	60	350.365	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	5.7	-52.96	3	5	1	64	351.373	9	↓ MOL2 SDF SMILES Flexibase

57968700

Analogs

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)	3.17	7.57	-11.51	2	5	0	60	368.477	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	8.83	-49.71	3	5	1	64	369.485	10	↓ MOL2 SDF SMILES Flexibase

57968703

Analogs

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)	3.17	7.66	-12.96	2	5	0	60	368.477	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	8.83	-49.67	3	5	1	64	369.485	10	↓ MOL2 SDF SMILES Flexibase

57968720

Analogs

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)	2.92	5.68	-10.7	2	4	0	50	334.366	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	6.94	-46.78	3	4	1	55	335.374	8	↓ MOL2 SDF SMILES Flexibase

57968731

Analogs

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)	2.92	5.77	-12.17	2	4	0	50	334.366	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	6.94	-46.72	3	4	1	55	335.374	8	↓ MOL2 SDF SMILES Flexibase

58341622

Analogs

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)	2.65	8.16	-42.64	2	5	1	52	343.447	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.92	-12.23	1	5	0	51	342.439	10	↓ MOL2 SDF SMILES Flexibase

58563029

Analogs

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)	3.12	10.14	-36.98	1	5	1	43	357.474	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	8.16	-9.61	0	5	0	42	356.466	8	↓ MOL2 SDF SMILES Flexibase

60476637

Analogs

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)	2.25	7.52	-9.96	1	3	0	32	268.36	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8.88	-44.85	2	3	1	37	269.368	6	↓ MOL2 SDF SMILES Flexibase

60476638

Analogs

37798642
37808771
37808795

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)	2.88	7.94	-10.6	1	3	0	32	302.805	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	9.32	-41.92	2	3	1	37	303.813	6	↓ MOL2 SDF SMILES Flexibase

60476640

Analogs

37815895
37815912
37815921
37823222

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)	2.30	6.83	-11.46	1	4	0	42	298.386	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	8.18	-48.18	2	4	1	46	299.394	7	↓ MOL2 SDF SMILES Flexibase

60557546

Analogs

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)	3.34	8.68	-49.31	2	4	1	43	331.411	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	6.43	-12.15	1	4	0	42	330.403	7	↓ MOL2 SDF SMILES Flexibase

14239109

Analogs

14239112

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)	4.00	9.77	-34.24	2	3	1	34	370.275	6	↓ MOL2 SDF SMILES Flexibase

14239112

Analogs

14239109

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)	4.00	9.81	-33.66	2	3	1	34	370.275	6	↓ MOL2 SDF SMILES Flexibase

14247191

Analogs

14247192
66696228

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)	3.69	9.65	-40.46	2	4	1	43	327.448	8	↓ MOL2 SDF SMILES Flexibase

14247192

Analogs

66696228
14247191

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)	3.69	9.65	-40.92	2	4	1	43	327.448	8	↓ MOL2 SDF SMILES Flexibase

52518558

Analogs

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)	3.58	9.72	-58.87	2	5	1	52	393.454	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.46	-15.76	1	5	0	51	392.446	9	↓ MOL2 SDF SMILES Flexibase

52518559

Analogs

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)	3.58	9.71	-59.06	2	5	1	52	393.454	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.46	-15.96	1	5	0	51	392.446	9	↓ MOL2 SDF SMILES Flexibase

52518573

Analogs

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)	3.33	9.45	-52.56	2	4	1	43	363.428	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	7.2	-11.94	1	4	0	42	362.42	9	↓ MOL2 SDF SMILES Flexibase

52518579

Analogs

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)	3.29	9.59	-54.19	2	4	1	43	363.428	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	7.34	-11.8	1	4	0	42	362.42	9	↓ MOL2 SDF SMILES Flexibase

52518621

Analogs

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)	2.92	8.25	-54.77	2	5	1	52	379.427	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	6.01	-14.6	1	5	0	51	378.419	10	↓ MOL2 SDF SMILES Flexibase

52518651

Analogs

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)	3.03	6.78	-52.45	2	6	1	61	395.426	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	4.53	-14.69	1	6	0	60	394.418	9	↓ MOL2 SDF SMILES Flexibase

16585884

Analogs

16585885

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)	3.87	10.17	-44.86	2	3	1	34	315.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	7.99	-9.44	1	3	0	32	314.404	6	↓ MOL2 SDF SMILES Flexibase

16585885

Analogs

16585884

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)	3.87	10.17	-44.8	2	3	1	34	315.412	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	7.99	-9.51	1	3	0	32	314.404	6	↓ MOL2 SDF SMILES Flexibase

16587347

Analogs

16587348

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)	4.08	9.19	-49.85	2	4	1	43	367.391	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11642
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 = 11642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11642&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": "11642"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

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

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