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)	1.03	4.72	-42.54	2	2	1	29	177.271	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.03	5.38	-90.27	3	2	2	31	178.279	1	↓ MOL2 SDF SMILES Flexibase

19685980

Analogs

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Popular Name: MFCD21606019 MFCD21606019

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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)	0.68	2.93	-74.63	3	3	1	49	193.27	1	↓ MOL2 SDF SMILES Flexibase

2383106

Analogs

4234751
6351103
6351106
6351126
6625691

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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)	0.91	3.6	-33.87	2	2	1	29	149.217	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	3.91	-97.64	3	2	2	31	150.225	1	↓ MOL2 SDF SMILES Flexibase

4234751

Analogs

6351103
6351106
6351126
6625691
6625705

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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)	0.91	3.71	-34.31	2	2	1	29	149.217	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.91	4.02	-97.19	3	2	2	31	150.225	1	↓ MOL2 SDF SMILES Flexibase

19686779

Analogs

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Popular Name: MFCD21606109 MFCD21606109

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Asinex
- BBE27755757
Matrix Scientific
- 068151

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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	3.33	-40.49	2	4	1	46	193.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	2.33	-5.93	1	4	0	41	192.266	2	↓ MOL2 SDF SMILES Flexibase

19686781

Analogs

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Popular Name: MFCD21606109 MFCD21606109

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Asinex
- BBE27755757
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- 068151

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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	3.64	-37.31	2	4	1	46	193.274	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	2.26	-4.99	1	4	0	41	192.266	2	↓ MOL2 SDF SMILES Flexibase

11631957

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11631958

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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)	0.97	3.26	-37.21	2	2	1	29	169.273	1	↓ MOL2 SDF SMILES Flexibase

11631958

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11631957

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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)	0.97	3.24	-37.14	2	2	1	29	169.273	1	↓ MOL2 SDF SMILES Flexibase

19686643

Analogs

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Molport BB
- MolPort-039-061-737

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	1.93	-38.7	3	4	1	54	179.247	2	↓ MOL2 SDF SMILES Flexibase

19686645

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Molport BB
- MolPort-039-061-737

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	1.97	-38.51	3	4	1	54	179.247	2	↓ MOL2 SDF SMILES Flexibase

19686824

Analogs

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Popular Name: MFCD21606231 MFCD21606231

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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)	1.19	4.08	-43.34	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.23	-27.61	3	4	1	51	207.301	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	4.46	-100.9	4	4	2	56	208.309	2	↓ MOL2 SDF SMILES Flexibase

19686826

Analogs

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Popular Name: MFCD21606231 MFCD21606231

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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)	1.19	3.77	-37.34	3	4	1	54	207.301	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	2.87	-27.26	3	4	1	51	207.301	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	4.21	-101.42	4	4	2	56	208.309	2	↓ MOL2 SDF SMILES Flexibase

69021864

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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)	1.01	4.23	-43.81	2	3	1	34	180.275	2	↓ MOL2 SDF SMILES Flexibase

19686715

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Asinex
- BBE27571546
Ambinter
- Amb20062029

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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)	-0.54	0.87	-53.75	4	4	1	73	206.269	2	↓ MOL2 SDF SMILES Flexibase

19686476

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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)	-0.80	5.52	-88.74	3	3	2	36	167.256	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.80	5.06	-47.37	2	3	1	34	166.248	1	↓ MOL2 SDF SMILES Flexibase

69029983

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	5.54	-88.19	3	3	2	36	181.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	4.78	-44.92	2	3	1	34	180.275	2	↓ MOL2 SDF SMILES Flexibase

69029987

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	5.3	-88.32	3	3	2	36	181.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	5.03	-46.71	2	3	1	34	180.275	2	↓ MOL2 SDF SMILES Flexibase

29130681

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Molport BB
- MolPort-039-061-741

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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)	1.39	4.51	-49.24	3	3	1	45	188.254	1	↓ MOL2 SDF SMILES Flexibase

29130683

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Molport BB
- MolPort-039-061-741

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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)	1.39	4.56	-49.66	3	3	1	45	188.254	1	↓ MOL2 SDF SMILES Flexibase

19685964

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.37	2.38	-42.98	3	3	1	45	152.221	1	↓ MOL2 SDF SMILES Flexibase

19685962

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.37	2.39	-42.95	3	3	1	45	152.221	1	↓ MOL2 SDF SMILES Flexibase

19685976

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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	5.22	-49.28	3	3	1	45	202.281	1	↓ MOL2 SDF SMILES Flexibase

19685974

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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	5.21	-49.24	3	3	1	45	202.281	1	↓ MOL2 SDF SMILES Flexibase

19686350

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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)	0.06	3.82	-47.8	2	3	1	42	164.232	1	↓ MOL2 SDF SMILES Flexibase

19686348

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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)	0.06	3.83	-47.81	2	3	1	42	164.232	1	↓ MOL2 SDF SMILES Flexibase

19686631

Analogs

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Popular Name: MFCD21606270 MFCD21606270

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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	2.29	-40.61	2	3	1	42	164.232	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	1.29	-5.36	1	3	0	38	163.224	1	↓ MOL2 SDF SMILES Flexibase

19686633

Analogs

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Popular Name: MFCD21606270 MFCD21606270

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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	2.6	-36.6	2	3	1	42	164.232	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	1.22	-4.62	1	3	0	38	163.224	1	↓ MOL2 SDF SMILES Flexibase

19686814

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Asinex
- BBE27756268
Ambinter
- Amb20062072

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	3.71	-39.79	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase

19686816

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Asinex
- BBE27756268
Ambinter
- Amb20062072

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	3.87	-40.91	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase

19686717

Analogs

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Popular Name: MFCD21606092 MFCD21606092

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Asinex
- BBE27571547
Matrix Scientific
- 068129

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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	2.37	-53.89	3	4	1	59	220.296	2	↓ MOL2 SDF SMILES Flexibase

68890489

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.49	5.33	-85.26	3	3	2	36	181.283	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	5.05	-41.96	2	3	1	34	180.275	2	↓ MOL2 SDF SMILES Flexibase

19686773

Analogs

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Popular Name: MFCD21606101 MFCD21606101

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Asinex
- BBE27755755
Matrix Scientific
- 068141

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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)	0.50	3.79	-46.94	2	4	1	46	207.301	2	↓ MOL2 SDF SMILES Flexibase

19686810

Analogs

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Popular Name: MFCD21606244 MFCD21606244

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Asinex
- BBE27756195
Matrix Scientific
- 068317

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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)	1.10	5.73	-48.44	2	4	1	46	193.274	2	↓ MOL2 SDF SMILES Flexibase

19686812

Analogs

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Popular Name: MFCD21606244 MFCD21606244

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Asinex
- BBE27756195
Matrix Scientific
- 068317

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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)	1.10	5.81	-46.92	2	4	1	46	193.274	2	↓ MOL2 SDF SMILES Flexibase

19686510

Analogs

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Asinex
- BBD27289162
Ambinter
- Amb20061672

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.17	0.66	-43.36	3	3	1	45	124.167	1	↓ MOL2 SDF SMILES Flexibase

19686158

Analogs

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Popular Name: MFCD21605926 MFCD21605926

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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)	0.15	3.85	-42.63	2	3	1	42	178.259	1	↓ MOL2 SDF SMILES Flexibase

19686685

Analogs

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Popular Name: MFCD21606136 MFCD21606136

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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)	-0.20	0.2	-43.41	3	4	1	55	154.193	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	-1.22	-8.5	2	4	0	50	153.185	1	↓ MOL2 SDF SMILES Flexibase

19686683

Analogs

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Popular Name: MFCD21606136 MFCD21606136

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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)	-0.20	0.11	-44.97	3	4	1	55	154.193	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.20	-1.31	-9.88	2	4	0	50	153.185	1	↓ MOL2 SDF SMILES Flexibase

19686775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD21606108 MFCD21606108

Find On: PubMed — Wikipedia — Google

Vendors

Asinex
- BBE27755756
Matrix Scientific
- 068150

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)	0.50	3.77	-43.95	2	4	1	46	207.301	2	↓ MOL2 SDF SMILES Flexibase

19686777

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD21606108 MFCD21606108

Find On: PubMed — Wikipedia — Google

Vendors

Asinex
- BBE27755756
Matrix Scientific
- 068150

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)	0.50	3.78	-44.01	2	4	1	46	207.301	2	↓ MOL2 SDF SMILES Flexibase

19686602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD21606091 MFCD21606091

Find On: PubMed — Wikipedia — Google

Vendors

Asinex
- BBE27288435
Matrix Scientific
- 068128

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)	0.26	1.76	-46.47	3	4	1	54	193.274	2	↓ MOL2 SDF SMILES Flexibase

19686604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD21606091 MFCD21606091

Find On: PubMed — Wikipedia — Google

Vendors

Asinex
- BBE27288435
Matrix Scientific
- 068128

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)	0.26	1.76	-46.47	3	4	1	54	193.274	2	↓ MOL2 SDF SMILES Flexibase

35605829

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 1 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)	2.41	5.06	-52.71	3	3	1	45	232.282	2	↓ MOL2 SDF SMILES Flexibase

66323464

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 4 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)	0.99	2.65	-40.91	3	3	1	45	166.248	1	↓ MOL2 SDF SMILES Flexibase

19695353

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Molport BB
- MolPort-039-061-738

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)	-0.16	2.33	-54.22	3	4	1	59	220.296	2	↓ MOL2 SDF SMILES Flexibase

19695354

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Molport BB
- MolPort-039-061-738

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)	-0.16	2.33	-54.19	3	4	1	59	220.296	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = smdcasinex
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 'smdcasinex' 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=smdcasinex&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": "smdcasinex"        

    });
</script>