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)	-2.73	-6.16	-40.15	6	9	1	134	333.361	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.73	-7.31	-11.66	5	9	0	130	332.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.73	-4.87	-109.15	7	9	2	139	334.369	2	↓ MOL2 SDF SMILES Flexibase

53006806

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 33 More

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

86865162

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PICROTIN PICROTIN

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630472

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)	-2.23	0.92	-16.47	2	7	0	106	310.302	1	↓ MOL2 SDF SMILES Flexibase

601304

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 29 More

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)	1.91	7.64	-36.73	3	9	1	108	384.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	7.26	-15.54	2	9	0	107	383.408	4	↓ MOL2 SDF SMILES Flexibase

86865161

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630419

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)	1.61	0.64	-39	4	2	1	48	152.217	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	-0.18	-4.33	3	2	0	46	151.209	2	↓ MOL2 SDF SMILES Flexibase

86865160

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630419

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)	1.61	0.63	-39.11	4	2	1	48	152.217	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	-0.08	-3.84	3	2	0	46	151.209	2	↓ MOL2 SDF SMILES Flexibase

16052277

Analogs

16248873

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 21 More

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)	-0.43	0.98	-89.55	6	10	-1	188	443.432	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.56	-4.34	-53.29	6	10	-1	185	443.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.61	-2.24	-69.99	6	10	-1	184	443.432	1	↓ MOL2 SDF SMILES Flexibase

85205448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Nifedipine Nifedipine

Find On: PubMed — Wikipedia — Google

Vendors

And 37 More

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)	3.07	9.27	-20.79	1	8	0	110	346.339	6	↓ MOL2 SDF SMILES Flexibase

4685859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Oxibendazole Oxibendazole

Find On: PubMed — Wikipedia — Google

Vendors

And 18 More

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)	2.54	3.81	-8.91	2	6	0	79	249.27	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.54	3.8	-10.36	2	6	0	79	249.27	4	↓ MOL2 SDF SMILES Flexibase

901160

Analogs

5784598

Draw Identity 99% 90% 80% 70%

Popular Name: Rosmarinic acid Rosmarinic acid

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

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	2.27	-59.27	4	8	-1	147	359.31	7	↓ MOL2 SDF SMILES Flexibase

3635554

Analogs

1481729

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 12 More

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)	5.17	2.35	-33.5	1	2	1	13	310.461	6	↓ MOL2 SDF SMILES Flexibase

1481729

Analogs

3635554

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 12 More

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)	5.17	2.7	-34.22	1	2	1	13	310.461	6	↓ MOL2 SDF SMILES Flexibase

26892333

Analogs

37867490
37874880

Draw Identity 99% 90% 80% 70%

Popular Name: Kasuminl Kasuminl

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630460
Bosche Scientific
- K5079

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)	-4.10	-10.88	-76.16	11	12	1	227	380.374	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.10	-10.24	-25.26	10	12	0	226	379.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.10	-11.21	-34.53	10	12	0	226	379.366	4	↓ MOL2 SDF SMILES Flexibase

38654185

Analogs

8551990

Draw Identity 99% 90% 80% 70%

Popular Name: POLYOXIN B POLYOXIN B

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630459

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)	-5.59	-15.6	-79.56	12	18	0	314	507.409	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.59	-15.21	-64.04	11	18	-1	313	506.401	11	↓ MOL2 SDF SMILES Flexibase

38654181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: POLYOXIN B POLYOXIN B

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630459

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)	-5.59	-14.52	-75.37	12	18	0	314	507.409	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.59	-14.69	-61.97	11	18	-1	313	506.401	11	↓ MOL2 SDF SMILES Flexibase

38654176

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: POLYOXIN B POLYOXIN B

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630459

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)	-5.59	-13.81	-86.14	12	18	0	314	507.409	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.59	-13.99	-70.49	11	18	-1	313	506.401	11	↓ MOL2 SDF SMILES Flexibase

38654171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: POLYOXIN B POLYOXIN B

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630459

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)	-5.59	-13.97	-76.45	12	18	0	314	507.409	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.59	-14.17	-62	11	18	-1	313	506.401	11	↓ MOL2 SDF SMILES Flexibase

6165883

Analogs

32143440
39383244

Draw Identity 99% 90% 80% 70%

Popular Name: Actarit Actarit

Find On: PubMed — Wikipedia — Google

Vendors

And 39 More

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	4.74	-53.38	1	4	-1	69	192.194	3	↓ MOL2 SDF SMILES Flexibase

20230

Analogs

5352554
5352568
34605306
34605308
7601

Draw Identity 99% 90% 80% 70%

Popular Name: Salbutamol Salbutamol

Find On: PubMed — Wikipedia — Google

Vendors

And 55 More

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)	1.35	-1.43	-39.21	5	4	1	77	240.323	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	-2.74	-6.76	4	4	0	73	239.315	5	↓ MOL2 SDF SMILES Flexibase

1825020

Analogs

4528581
4528582
4528584
4528585
14439051

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

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)	0.67	-2.9	-55.49	0	7	-1	86	273.261	1	↓ MOL2 SDF SMILES Flexibase

80453005

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SANGIVAMYCIN SANGIVAMYCIN

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630450

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)	-3.27	-7.26	-15.96	7	10	0	170	309.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.27	-7.32	-28.07	8	10	1	172	310.29	3	↓ MOL2 SDF SMILES Flexibase

80453002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SANGIVAMYCIN SANGIVAMYCIN

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630450

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)	-3.27	-6.48	-15.28	7	10	0	170	309.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.27	-6.54	-28.71	8	10	1	172	310.29	3	↓ MOL2 SDF SMILES Flexibase

80452999

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SANGIVAMYCIN SANGIVAMYCIN

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630450

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)	-3.27	-5.96	-17.17	7	10	0	170	309.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.27	-6.02	-30.58	8	10	1	172	310.29	3	↓ MOL2 SDF SMILES Flexibase

80452997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SANGIVAMYCIN SANGIVAMYCIN

Find On: PubMed — Wikipedia — Google

Vendors

FineTech
- FT-0630450

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)	-3.27	-6.28	-16.31	7	10	0	170	309.282	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.27	-6.34	-27.81	8	10	1	172	310.29	3	↓ MOL2 SDF SMILES Flexibase

607900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fominoben Fominoben

Find On: PubMed — Wikipedia — Google

Vendors

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	8.71	-50.57	2	6	1	63	402.902	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.44	-14.09	1	6	0	62	401.894	6	↓ MOL2 SDF SMILES Flexibase

1444

Analogs

169128

Draw Identity 99% 90% 80% 70%

Popular Name: FENTIAZAC FENTIAZAC

Find On: PubMed — Wikipedia — Google

Vendors

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)	4.80	10.81	-47.84	0	3	-1	53	328.8	4	↓ MOL2 SDF SMILES Flexibase

113355

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 59 More

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)	0.41	-0.72	-41.71	4	3	1	57	168.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.41	-2.17	-5.18	3	3	0	52	167.208	3	↓ MOL2 SDF SMILES Flexibase

57438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ornidazole Ornidazole

Find On: PubMed — Wikipedia — Google

Vendors

And 45 More

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)	0.13	4.89	-11.19	1	6	0	84	219.628	4	↓ MOL2 SDF SMILES Flexibase

563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ornidazole Ornidazole

Find On: PubMed — Wikipedia — Google

Vendors

And 45 More

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)	0.13	4.3	-12.26	1	6	0	84	219.628	4	↓ MOL2 SDF SMILES Flexibase

587613

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 63 More

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)	2.74	3.64	-46.51	5	3	1	63	379.116	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	2.42	-3.86	4	3	0	58	378.108	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	8.6	-2.12	0	0	0	0	194.343	1	↓ MOL2 SDF SMILES Flexibase

119286

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 35 More

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)	-0.57	-2.59	-47.5	5	3	1	68	154.189	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.57	-2.98	-5.66	4	3	0	66	153.181	2	↓ MOL2 SDF SMILES Flexibase

119283

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 35 More

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)	-0.57	-2.68	-46.85	5	3	1	68	154.189	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.57	-3.13	-5.54	4	3	0	66	153.181	2	↓ MOL2 SDF SMILES Flexibase

31164

Analogs

31165
37031997
37031999
37032000
37100815

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 73 More

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)	0.45	4.46	-38.34	2	2	1	29	163.244	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	4.91	-98.5	3	2	2	31	164.252	1	↓ MOL2 SDF SMILES Flexibase

31165

Analogs

21817193
37100815
37100816
31164

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 99 More

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)	0.45	4.46	-38.36	2	2	1	29	163.244	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	4.91	-98.49	3	2	2	31	164.252	1	↓ MOL2 SDF SMILES Flexibase

19203855

Analogs

330

Draw Identity 99% 90% 80% 70%

Popular Name: Furaltadone Furaltadone

Find On: PubMed — Wikipedia — Google

Vendors

And 22 More

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)	0.69	1.78	-33.9	0	10	0	113	324.293	5	↓ MOL2 SDF SMILES Flexibase

19203852

Analogs

330

Draw Identity 99% 90% 80% 70%

Popular Name: Furaltadone Furaltadone

Find On: PubMed — Wikipedia — Google

Vendors

And 22 More

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)	0.69	1.68	-34.32	0	10	0	113	324.293	5	↓ MOL2 SDF SMILES Flexibase

5424253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Parbendazole Parbendazole

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

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)	3.47	5.8	-8.94	2	5	0	70	247.298	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.47	5.8	-9.29	2	5	0	70	247.298	4	↓ MOL2 SDF SMILES Flexibase

4096507

Analogs

4096508
5978214
14680654

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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)	4.25	11.13	-50.76	1	4	-1	77	335.464	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	9.16	-11.2	2	4	0	75	336.472	13	↓ MOL2 SDF SMILES Flexibase

120181

Analogs

32221120
32221121

Draw Identity 99% 90% 80% 70%

Popular Name: NEFOPAM NEFOPAM

Find On: PubMed — Wikipedia — Google

Vendors

And 37 More

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	9.16	-36.71	1	2	1	14	254.353	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.42	6.93	-118.09	2	6	-2	123	263.249	6	↓ MOL2 SDF SMILES Flexibase

120186

Analogs

32221120
32221121

Draw Identity 99% 90% 80% 70%

Popular Name: NEFOPAM NEFOPAM

Find On: PubMed — Wikipedia — Google

Vendors

And 37 More

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	9.07	-36.58	1	2	1	14	254.353	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	7.52	-17.36	2	6	0	96	293.319	8	↓ MOL2 SDF SMILES Flexibase

1481844

Analogs

4072734
4072735

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

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)	5.52	13.51	-42.06	2	1	1	17	316.468	7	↓ MOL2 SDF SMILES Flexibase

2019529

Analogs

4072734
4072735

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 7 More

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)	5.52	13.5	-42.05	2	1	1	17	316.468	7	↓ MOL2 SDF SMILES Flexibase

56646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pindolol Pindolol

Find On: PubMed — Wikipedia — Google

Vendors

And 13 More

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)	1.98	3.18	-42.7	4	4	1	62	249.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	1.9	-9.07	3	4	0	57	248.326	6	↓ MOL2 SDF SMILES Flexibase

56645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pindolol Pindolol

Find On: PubMed — Wikipedia — Google

Vendors

And 17 More

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)	1.98	3.19	-42.74	4	4	1	62	249.334	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	2.01	-8.94	3	4	0	57	248.326	6	↓ MOL2 SDF SMILES Flexibase

3831430

Analogs

4159387
4159388
33878151
40865734

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 84 More

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)	2.46	5.01	-42.89	3	1	1	28	180.315	1	↓ MOL2 SDF SMILES Flexibase

3831429

Analogs

4159387
4159388
40865734

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 87 More

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)	2.46	5.01	-42.88	3	1	1	28	180.315	1	↓ MOL2 SDF SMILES Flexibase

4521813

Analogs

13516012
27639032
27639038

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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)	3.76	10.84	-50.1	1	4	-1	77	333.448	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	8.86	-14.17	2	4	0	75	334.456	12	↓ MOL2 SDF SMILES Flexibase

1618869

Analogs

1730667
1730669
5836947
5836963
32240796

Draw Identity 99% 90% 80% 70%

Popular Name: Fudosteine Fudosteine

Find On: PubMed — Wikipedia — Google

Vendors

And 19 More

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)	-2.87	-0.19	-33.17	4	4	0	88	179.241	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.87	-0.48	-41.89	3	4	-1	86	178.233	6	↓ MOL2 SDF SMILES Flexibase

19358638

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 64 More

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)	0.87	2.82	-43.8	2	5	1	48	267.349	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.87	1.46	-7.3	1	5	0	43	266.341	5	↓ MOL2 SDF SMILES Flexibase

1644

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 104 More

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)	-0.18	-2.51	-57.02	5	4	1	88	187.244	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.18	-2.91	-10.08	4	4	0	86	186.236	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = finetech
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'finetech' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=finetech&filter.purchasability=purchasable

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', {
        "catalog.name": "finetech"        

    });
</script>