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)	-0.18	0.24	-67.99	5	11	-1	174	526.566	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.10	1.91	-47.63	6	11	0	175	527.574	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	-2.14	-141.04	4	11	-2	180	525.558	4	↓ MOL2 SDF SMILES Flexibase

6500184

Analogs

11592545
11592546
103270
490793

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Popular Name: Testosterone Testosterone

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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)	3.25	7.07	-7.05	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.99	5.16	-4.08	2	2	0	40	288.431	0	↓ MOL2 SDF SMILES Flexibase

19796039

Analogs

38735350
38735353

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Popular Name: Amlodipine Amlodipine

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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)	2.58	7.61	-58.02	4	7	1	102	409.89	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.31	-39.45	2	7	-1	106	407.874	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	7.16	-13.89	3	7	0	100	408.882	10	↓ MOL2 SDF SMILES Flexibase

19796041

Analogs

38735350
38735353

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Popular Name: Amlodipine Amlodipine

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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)	2.58	7.61	-60.61	4	7	1	102	409.89	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	7.17	-11.79	3	7	0	100	408.882	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.31	-39.43	2	7	-1	106	407.874	9	↓ MOL2 SDF SMILES Flexibase

49605676

Analogs

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Popular Name: E-4031 E-4031

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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

49772267

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And 7 More

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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

13579814

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	7.64	-8.48	2	5	73	231.303	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.88	9.38	-6.25	2	5	73	231.303	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.88	9.4	-8.38	2	5	73	231.303	5	↓ MOL2 SDF SMILES Flexibase

19632713

Analogs

33776615
33776616

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Popular Name: Nimodipine Nimodipine

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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)	4.10	11.26	-18.9	1	9	0	120	418.446	10	↓ MOL2 SDF SMILES Flexibase

57988506

Analogs

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Popular Name: physostigmine physostigmine

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Molport BB
- MolPort-003-941-330

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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

33971762

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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)	1.90	-0.07	-7.08	1	5	0	48	275.352	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	2.61	-39.01	2	5	1	50	276.36	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	4.54	-76.78	3	5	2	51	277.368	2	↓ MOL2 SDF SMILES Flexibase

19227923

Analogs

34319816

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Popular Name: Nitrendipine Nitrendipine

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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)	3.19	9.32	-35.55	0	8	-1	117	359.358	6	↓ MOL2 SDF SMILES Flexibase

19227925

Analogs

34319816
597260

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Popular Name: Nitrendipine Nitrendipine

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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)	3.94	10.4	-17.04	1	8	0	110	360.366	7	↓ MOL2 SDF SMILES Flexibase

21984084

Analogs

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Popular Name: Ranolazine Ranolazine

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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)	1.92	6.74	-46.91	3	7	1	75	428.553	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.54	-14.78	2	7	0	74	427.545	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.89	-46.27	3	7	1	75	428.553	9	↓ MOL2 SDF SMILES Flexibase

21984082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ranolazine Ranolazine

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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)	1.92	6.81	-48.71	3	7	1	75	428.553	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.92	-48.11	3	7	1	75	428.553	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.61	-16.16	2	7	0	74	427.545	9	↓ MOL2 SDF SMILES Flexibase

1732

Analogs

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Popular Name: Versed Versed

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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)	3.07	9.54	-32.05	1	3	1	31	326.782	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	9.07	-10.63	0	3	0	30	325.774	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	10	-33.25	1	3	1	32	326.782	1	↓ MOL2 SDF SMILES Flexibase

4099200

Analogs

4676424

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Popular Name: Pantoprazole Pantoprazole

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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)	1.95	2.48	-24.9	1	7	0	86	383.376	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.95	2.49	-24.17	1	7	0	86	383.376	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	2.02	-54.17	0	7	-1	85	382.368	7	↓ MOL2 SDF SMILES Flexibase

4676424

Analogs

4099200

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Popular Name: Pantoprazole Pantoprazole

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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)	1.95	2.48	-16.82	1	7	0	86	383.376	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	2.01	-55.16	0	7	-1	85	382.368	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	2.01	-55.75	0	7	-1	85	382.368	7	↓ MOL2 SDF SMILES Flexibase

1530804

Analogs

21984495
22061272
22061274
23586802
23586806

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Popular Name: Topiramate Topiramate

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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)	0.16	-1.52	-44.79	1	9	-1	113	338.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	-2	-12.26	2	9	0	116	339.366	3	↓ MOL2 SDF SMILES Flexibase

35018256

Analogs

35572125
35643838

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	6.39	-40.99	3	8	108	422.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	4.23	-51.04	2	8	107	421.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	2.6	-55.53	2	8	105	421.453	3	↓ MOL2 SDF SMILES Flexibase

49538594

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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)	0.82	0.22	-59.92	3	5	0	85	272.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.82	-1.07	-41.57	2	5	-1	80	271.362	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	0.05	-49.18	4	5	1	83	273.378	6	↓ MOL2 SDF SMILES Flexibase

49552142

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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
Hi High (pH 8-9.5)	0.82	-0.91	-41.79	2	5	-1	80	271.362	6	↓ MOL2 SDF SMILES Flexibase

1444556

Analogs

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Popular Name: Triclabendazole Triclabendazole

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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)	5.94	8.77	-7.56	1	3	0	38	359.665	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.94	8.77	-7.17	1	3	0	38	359.665	3	↓ MOL2 SDF SMILES Flexibase

12466569

Analogs

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Popular Name: Olmesartan Olmesartan

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And 4 More

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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
Lo Low (pH 4.5-6)	4.12	9.72	-41.19	3	9	0	134	446.511	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	9.62	-36.92	3	9	0	134	446.511	8	↓ MOL2 SDF SMILES Flexibase

13828184

Analogs

33974796
33974797
11616768

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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)	3.72	12.61	-44.8	1	6	1	58	427.594	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.72	12.54	-44.39	1	6	1	58	427.594	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	10.4	-12.5	0	6	0	57	426.586	6	↓ MOL2 SDF SMILES Flexibase

105086

Analogs

4096945
4096947
6484599

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Popular Name: Taxifolin Taxifolin

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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)	0.71	-3.79	-12.73	5	7	0	127	304.254	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.71	-4.14	-13.36	5	7	0	127	304.254	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	-3.14	-52.96	4	7	-1	130	303.246	1	↓ MOL2 SDF SMILES Flexibase

1439

Analogs

1438

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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)	-0.47	10.33	-39.34	2	3	1	43	337.487	6	↓ MOL2 SDF SMILES Flexibase

53007017

Analogs

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Popular Name: Ramipril Ramipril

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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

601304

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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)	1.91	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

1271441

Analogs

598034

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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)	1.31	7.8	-42.42	3	9	1	104	388.448	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	7.48	-18.61	2	9	0	103	387.44	4	↓ MOL2 SDF SMILES Flexibase

598034

Analogs

1271441

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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)	1.31	7.78	-39.71	3	9	1	104	388.448	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	7.48	-19.52	2	9	0	103	387.44	4	↓ MOL2 SDF SMILES Flexibase

19594578

Analogs

1802

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Popular Name: Nifedipine Nifedipine

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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)	2.32	8.22	-42.09	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.32	7.84	-40.28	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase

2017838

Analogs

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Popular Name: SCH23390 SCH23390

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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)	3.89	8.28	-39.17	2	2	1	25	288.798	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	9.05	-61.19	1	2	0	27	287.79	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.89	8.63	-45.42	0	2	-1	26	286.782	1	↓ MOL2 SDF SMILES Flexibase

3995327

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	8.91	-53.21	2	3	1	38	345.466	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	9.29	-91.65	3	3	2	39	346.474	1	↓ MOL2 SDF SMILES Flexibase

3785268

Analogs

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Popular Name: Salmeterol Salmeterol

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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)	3.94	6.12	-47.64	5	5	1	87	416.582	16	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	4.71	-9.45	4	5	0	82	415.574	16	↓ MOL2 SDF SMILES Flexibase

3799072

Analogs

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Popular Name: Salmeterol Salmeterol

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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)	3.94	6.19	-46.77	5	5	1	87	416.582	16	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	4.83	-9.23	4	5	0	82	415.574	16	↓ MOL2 SDF SMILES Flexibase

3934228

Analogs

33748262

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Tocris
- 2024

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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)	4.12	6.13	-47.35	4	5	1	70	415.513	2	↓ MOL2 SDF SMILES Flexibase

3813088

Analogs

5820938

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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)	3.36	7.89	-49.67	2	5	-1	98	353.479	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	5.91	-10.15	3	5	0	95	354.487	13	↓ MOL2 SDF SMILES Flexibase

2516018

Analogs

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Popular Name: CGS 12066B CGS 12066B

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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)	3.62	10.6	-44.27	1	4	1	25	335.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	8.17	-8.23	0	4	0	24	334.345	2	↓ MOL2 SDF SMILES Flexibase

3786466

Analogs

8830624
33884202
1909

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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)	3.97	11.27	-39.66	2	2	1	20	315.506	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	9.08	-5.67	1	2	0	19	314.498	4	↓ MOL2 SDF SMILES Flexibase

5761797

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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)	3.49	5.33	-52.38	0	6	-1	96	369.422	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	7.06	-16.88	1	6	0	89	370.43	5	↓ MOL2 SDF SMILES Flexibase

1672

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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)	3.34	10.41	-42.03	1	2	1	22	264.364	5	↓ MOL2 SDF SMILES Flexibase

19632618

Analogs

38413756

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Popular Name: Imatinib Imatinib

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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)	3.89	13.15	-49.4	3	8	1	87	494.623	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	13.03	-52.36	3	8	1	87	494.623	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	10.78	-14.7	2	8	0	86	493.615	7	↓ MOL2 SDF SMILES Flexibase

1999423

Analogs

1536786

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Popular Name: MDL-73005EF MDL-73005EF

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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)	1.45	7.83	-43.72	2	6	1	72	359.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	6.47	-11.81	1	6	0	68	358.438	5	↓ MOL2 SDF SMILES Flexibase

1536786

Analogs

1999423

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Popular Name: MDL-73005EF MDL-73005EF

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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)	1.45	7.85	-43.46	2	6	1	72	359.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	6.48	-12.63	1	6	0	68	358.438	5	↓ MOL2 SDF SMILES Flexibase

2094254

Analogs

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Popular Name: Huperzine A Huperzine A

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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)	2.65	-1.89	-54.12	4	3	1	60	243.33	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	-3.29	-50.81	4	3	1	60	243.33	0	↓ MOL2 SDF SMILES Flexibase

14951170

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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)	2.54	8.47	-84.45	5	4	2	70	310.854	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	8.11	-8.6	3	4	0	65	308.838	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	8.13	-38.57	4	4	1	66	309.846	8	↓ MOL2 SDF SMILES Flexibase

4759

Analogs

531272

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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)	5.00	10.53	-34.64	1	1	1	4	280.863	5	↓ MOL2 SDF SMILES Flexibase

531272

Analogs

4759

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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)	5.00	10.74	-33.26	1	1	1	4	280.863	5	↓ MOL2 SDF SMILES Flexibase

3876186

Analogs

8551464
1529463
1530629

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Popular Name: Estropipate Estropipate

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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)	0.84	6.27	-49.4	0	5	-1	84	349.428	2	↓ MOL2 SDF SMILES Flexibase

1261

Analogs

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Popular Name: Desloratadine Desloratadine

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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)	3.53	10	-42.36	2	2	1	29	311.836	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = nihcc
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 'nihcc' 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

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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        "catalog.name": "nihcc"        

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