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)	0.49	1.43	-49.12	3	4	1	57	249.363	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	3.78	-117.69	4	4	2	58	250.371	5	↓ MOL2 SDF SMILES Flexibase

22762017

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)	1.33	4	-18.46	1	4	0	55	257.318	4	↓ MOL2 SDF SMILES Flexibase

61376786

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)	1.45	4.03	-37.91	2	5	1	51	307.443	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	1.66	-10.48	1	5	0	50	306.435	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.03	-42.6	2	5	1	55	307.443	9	↓ MOL2 SDF SMILES Flexibase

61429154

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)	2.81	7.44	-15.11	1	6	0	81	347.44	8	↓ MOL2 SDF SMILES Flexibase

61431653

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)	2.98	5.2	-8.82	1	4	0	55	289.404	4	↓ MOL2 SDF SMILES Flexibase

14245806

Analogs

14245807

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)	3.92	8.13	-18.37	1	4	0	55	331.485	8	↓ MOL2 SDF SMILES Flexibase

14245807

Analogs

14245806

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)	3.92	8.12	-18.29	1	4	0	55	331.485	8	↓ MOL2 SDF SMILES Flexibase

66654456

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)	0.61	3.29	-21.94	2	7	0	93	320.374	7	↓ MOL2 SDF SMILES Flexibase

63099501

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)	2.64	5.41	-47.13	2	3	1	42	288.318	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	4.04	-11.34	1	3	0	38	287.31	6	↓ MOL2 SDF SMILES Flexibase

69559262

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)	-0.68	5.04	-58.05	1	6	-1	95	322.391	7	↓ MOL2 SDF SMILES Flexibase

69559269

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)	-0.68	4.9	-61.58	1	6	-1	95	322.391	7	↓ MOL2 SDF SMILES Flexibase

69565014

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)	1.10	4.13	-12.53	2	5	0	78	309.416	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.47	-46.63	3	5	1	80	310.424	7	↓ MOL2 SDF SMILES Flexibase

69565017

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)	1.10	4.15	-13.13	2	5	0	78	309.416	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	4.47	-43.88	3	5	1	80	310.424	7	↓ MOL2 SDF SMILES Flexibase

70117420

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)	2.41	4.43	-10.11	1	3	0	38	257.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	5.66	-36.81	2	3	1	42	258.37	4	↓ MOL2 SDF SMILES Flexibase

70186150

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)	1.97	5.48	-42.29	2	3	1	42	266.415	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	4.11	-9.36	1	3	0	38	265.407	6	↓ MOL2 SDF SMILES Flexibase

70304371

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)	1.47	3.3	-44.28	2	4	1	46	263.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	1.85	-9.64	1	4	0	41	262.382	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	5.65	-113.27	3	4	2	47	264.398	6	↓ MOL2 SDF SMILES Flexibase

48950403

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)	0.58	1.03	-25.37	3	7	0	96	291.336	4	↓ MOL2 SDF SMILES Flexibase

37183906

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)	0.17	0.5	-47.26	4	5	1	85	249.319	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	-0.87	-17.85	3	5	0	81	248.311	5	↓ MOL2 SDF SMILES Flexibase

37184450

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)	2.37	3.36	-12.15	1	3	0	38	273.283	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	4.73	-46.71	2	3	1	42	274.291	5	↓ MOL2 SDF SMILES Flexibase

37187442

Analogs

37995261

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)	1.30	3.1	-13.67	1	5	0	64	263.322	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	4.47	-46.59	2	5	1	69	264.33	6	↓ MOL2 SDF SMILES Flexibase

49280966

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)	2.28	4.68	-17.93	1	4	0	55	338.23	5	↓ MOL2 SDF SMILES Flexibase

37219436

Analogs

42859168
42859171
42859174
42859177
44516517

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)	4.63	8.54	-41.39	2	3	1	42	304.483	9	↓ MOL2 SDF SMILES Flexibase

37219437

Analogs

42859168
42859171
42859174
42859177
44516517

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)	4.63	8.56	-41.79	2	3	1	42	304.483	9	↓ MOL2 SDF SMILES Flexibase

37220336

Analogs

45692663
45692666

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)	2.28	5.4	-34.47	2	4	1	42	291.444	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	3.39	-8.8	1	4	0	41	290.436	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	4.55	-38.92	2	4	1	46	291.444	6	↓ MOL2 SDF SMILES Flexibase

37233095

Analogs

44686395
44686398
45692663
45692666

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)	2.58	5.72	-33.6	2	4	1	42	305.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.36	-8.47	1	4	0	41	304.463	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	5.22	-39.53	2	4	1	46	305.471	7	↓ MOL2 SDF SMILES Flexibase

37233097

Analogs

44686395
44686398

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)	2.58	7.41	-35.37	2	4	1	42	305.471	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	5.47	-7.94	1	4	0	41	304.463	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.58	5.57	-37.39	2	4	1	46	305.471	7	↓ MOL2 SDF SMILES Flexibase

37237443

Analogs

37998274
37998275
45687978

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)	1.49	4.33	-44.85	2	5	1	61	308.427	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.96	-12.47	1	5	0	56	307.419	10	↓ MOL2 SDF SMILES Flexibase

37241489

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)	0.60	0.42	-55.04	3	6	1	89	313.428	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.60	-0.96	-17.27	2	6	0	84	312.42	7	↓ MOL2 SDF SMILES Flexibase

37280113

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)	1.75	4.12	-43.5	3	5	1	71	305.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.97	-15.3	2	5	0	67	304.419	7	↓ MOL2 SDF SMILES Flexibase

37280115

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)	1.75	4.13	-43.27	3	5	1	71	305.427	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.88	-16.21	2	5	0	67	304.419	7	↓ MOL2 SDF SMILES Flexibase

37303082

Analogs

37995261

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)	1.63	3.72	-13.66	1	5	0	64	277.349	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.99	-42.54	2	5	1	69	278.357	6	↓ MOL2 SDF SMILES Flexibase

37304406

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)	2.11	4.12	-12.07	1	5	0	64	291.376	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	5.32	-42.12	2	5	1	69	292.384	6	↓ MOL2 SDF SMILES Flexibase

37312514

Analogs

52274055
52274058
52274060
52274061

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)	4.22	8.23	-33.4	2	3	1	42	304.483	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	7.94	-7.81	1	3	0	38	303.475	6	↓ MOL2 SDF SMILES Flexibase

37318073

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)	4.72	8.7	-39.08	2	3	1	42	304.483	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	7.67	-8.1	1	3	0	38	303.475	9	↓ MOL2 SDF SMILES Flexibase

37318074

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)	4.72	8.71	-38.4	2	3	1	42	304.483	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	7.51	-8.35	1	3	0	38	303.475	9	↓ MOL2 SDF SMILES Flexibase

49426799

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)	1.57	6.31	-21.4	0	5	0	70	286.36	5	↓ MOL2 SDF SMILES Flexibase

37599174

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)	1.23	8.11	-41.35	1	5	0	70	305.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	6.54	-59.52	0	5	-1	69	304.395	7	↓ MOL2 SDF SMILES Flexibase

37599175

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)	1.23	8.24	-26.54	1	5	0	70	305.403	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.23	6.15	-53.4	0	5	-1	69	304.395	7	↓ MOL2 SDF SMILES Flexibase

37713727

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)	0.51	1.03	-48.71	4	4	1	65	249.363	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	2.4	-109.76	5	4	2	70	250.371	6	↓ MOL2 SDF SMILES Flexibase

37715432

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)	0.79	3.19	-102.44	5	4	2	70	264.398	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	1.82	-49.09	4	4	1	65	263.39	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 28884
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 = 28884 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=28884&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": "28884"        

    });
</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