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select (Public by toluene) Default Purchasability Report

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

19219238

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)	3.73	11.92	-90.31	2	4	2	21	389.628	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	9.54	-35.17	1	4	1	20	388.62	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	10.12	-29.07	1	4	1	20	388.62	10	↓ MOL2 SDF SMILES Flexibase

19219243

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)	3.73	11.67	-100.56	2	4	2	21	389.628	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	9.28	-36.55	1	4	1	20	388.62	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	9.57	-38.54	1	4	1	20	388.62	10	↓ MOL2 SDF SMILES Flexibase

19229268

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)	3.92	9.66	-97.16	3	5	2	42	426.045	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	10.45	-76.05	2	5	1	44	425.037	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	8.06	-25.15	1	5	0	43	424.029	10	↓ MOL2 SDF SMILES Flexibase

19229269

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)	3.92	9.45	-96.11	3	5	2	42	426.045	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	10.23	-54.22	2	5	1	44	425.037	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.92	7.82	-20.6	1	5	0	43	424.029	10	↓ MOL2 SDF SMILES Flexibase

19362501

Analogs

25357998
25358002
25358708
25358712

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And 26 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
Ref Reference (pH 7)	3.12	9.35	-129.41	3	4	2	40	328.884	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	7.98	-37.47	2	4	1	35	327.876	8	↓ MOL2 SDF SMILES Flexibase

19364243

Analogs

19874799

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And 9 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
Ref Reference (pH 7)	3.32	8.58	-48.84	2	5	1	51	390.935	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	9.11	-38.24	2	5	1	48	390.935	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	10.37	-130.07	3	5	2	52	391.943	9	↓ MOL2 SDF SMILES Flexibase

19366853

Analogs

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And 21 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
Ref Reference (pH 7)	1.85	7.33	-141.05	5	6	2	83	371.909	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.71	-48.72	4	6	1	78	370.901	10	↓ MOL2 SDF SMILES Flexibase

19366854

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And 21 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
Ref Reference (pH 7)	1.85	7.29	-140.71	5	6	2	83	371.909	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.34	-45.64	4	6	1	78	370.901	10	↓ MOL2 SDF SMILES Flexibase

19366888

Analogs

34973255
34973257
36996682
36996683

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And 27 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
Ref Reference (pH 7)	3.55	8.04	-28.09	2	2	1	16	288.242	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.36	-30.24	2	2	1	20	288.242	5	↓ MOL2 SDF SMILES Flexibase

19366890

Analogs

34973255
34973257
36996682
36996683

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And 27 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
Ref Reference (pH 7)	3.55	8.12	-26.83	2	2	1	16	288.242	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.55	7.45	-30.44	2	2	1	20	288.242	5	↓ MOL2 SDF SMILES Flexibase

19366893

Analogs

25357998
25358002
25358708
25358712

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And 26 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)	3.12	9.32	-129.01	3	4	2	40	328.884	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	8.05	-35.2	2	4	1	35	327.876	8	↓ MOL2 SDF SMILES Flexibase

19366916

Analogs

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And 9 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
Ref Reference (pH 7)	4.06	10.21	-35.34	2	3	1	29	343.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	10.62	-31.92	2	3	1	26	343.466	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	12.02	-112.62	3	3	2	30	344.474	8	↓ MOL2 SDF SMILES Flexibase

19366917

Analogs

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And 9 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
Ref Reference (pH 7)	4.06	10.19	-36.14	2	3	1	29	343.466	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	10.7	-30.2	2	3	1	26	343.466	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	11.99	-112.4	3	3	2	30	344.474	8	↓ MOL2 SDF SMILES Flexibase

19366919

Analogs

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And 15 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)	3.71	10.04	-39.19	2	4	1	38	355.502	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	10.46	-33.99	2	4	1	35	355.502	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	11.85	-118.53	3	4	2	40	356.51	9	↓ MOL2 SDF SMILES Flexibase

19366920

Analogs

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And 15 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
Ref Reference (pH 7)	3.71	10.02	-40.31	2	4	1	38	355.502	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	10.53	-30.87	2	4	1	35	355.502	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	11.82	-117.24	3	4	2	40	356.51	9	↓ MOL2 SDF SMILES Flexibase

19366938

Analogs

40165709
40165710

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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)	2.92	9.04	-108.24	3	2	2	21	254.805	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	7.48	-30.86	2	2	1	16	253.797	5	↓ MOL2 SDF SMILES Flexibase

19366940

Analogs

19871915
21815102
21815104
34991948
34991949

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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)	2.73	6.82	-40.7	2	3	1	29	263.405	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	7.88	-31.21	2	3	1	26	263.405	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	9	-120.5	3	3	2	30	264.413	7	↓ MOL2 SDF SMILES Flexibase

19367016

Analogs

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And 3 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
Ref Reference (pH 7)	3.82	10.16	-37.52	2	4	1	38	373.492	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	10.58	-34.39	2	4	1	35	373.492	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.82	11.97	-116.8	3	4	2	40	374.5	9	↓ MOL2 SDF SMILES Flexibase

19369214

Analogs

36996429
40165709
40165710

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Vendors

And 18 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
Ref Reference (pH 7)	2.92	9.01	-106.73	3	2	2	21	254.805	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.47	-28.14	2	2	1	16	253.797	5	↓ MOL2 SDF SMILES Flexibase

19371044

Analogs

36996544
36996545

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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)	3.58	9.55	-114.72	3	2	2	21	289.25	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.15	-32.07	2	2	1	16	288.242	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	7.74	-36.89	2	2	1	20	288.242	5	↓ MOL2 SDF SMILES Flexibase

19371046

Analogs

36996544
36996545

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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)	3.58	9.52	-113.12	3	2	2	21	289.25	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.23	-29.27	2	2	1	16	288.242	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	7.72	-38.48	2	2	1	20	288.242	5	↓ MOL2 SDF SMILES Flexibase

19527123

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398079
Collaborative Drug Discovery
- 26429

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)	2.10	8	-32.48	2	5	1	50	356.49	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.17	-7.45	1	5	0	49	355.482	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	8.8	-52.73	1	5	0	53	355.482	8	↓ MOL2 SDF SMILES Flexibase

19527124

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Asinex
- SYN15398079
Collaborative Drug Discovery
- 26429

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)	2.10	6.81	-40.35	2	5	1	50	356.49	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.35	-6.13	1	5	0	49	355.482	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	7.6	-58.67	1	5	0	53	355.482	8	↓ MOL2 SDF SMILES Flexibase

19527125

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Asinex
- SYN15398099
Collaborative Drug Discovery
- 26433

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	9.97	-34.06	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	7.59	-7.19	0	5	0	38	369.509	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	9.68	-37.82	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase

19527126

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398099
Collaborative Drug Discovery
- 26433

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	8.77	-42.33	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	6.7	-8.2	0	5	0	38	369.509	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	9.15	-36.14	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase

19527127

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD08146646 MFCD08146646

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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)	2.13	11.3	-38.54	1	5	1	41	393.555	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.88	-13.5	0	5	0	40	392.547	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	11.75	-32.21	1	5	1	41	393.555	8	↓ MOL2 SDF SMILES Flexibase

19527128

Analogs

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Popular Name: MFCD08146646 MFCD08146646

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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)	2.13	10.62	-34.29	1	5	1	41	393.555	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.29	-11.76	0	5	0	40	392.547	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.13	12.78	-39.27	1	5	1	41	393.555	8	↓ MOL2 SDF SMILES Flexibase

19527129

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15031970
Collaborative Drug Discovery
- 25810

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	9.2	-37.2	1	5	1	33	395.571	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	8.5	-6.03	0	5	0	32	394.563	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	8.87	-37.28	1	5	1	33	395.571	8	↓ MOL2 SDF SMILES Flexibase

19527130

Analogs

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Vendors

Asinex
- SYN15031970
Collaborative Drug Discovery
- 25810

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	8.69	-39.01	1	5	1	33	395.571	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	8.85	-6.34	0	5	0	32	394.563	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	10.27	-33.65	1	5	1	33	395.571	8	↓ MOL2 SDF SMILES Flexibase

19527131

Analogs

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Vendors

Collaborative Drug Discovery
- 26435

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	9.03	-38.8	2	5	1	50	367.517	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	7.27	-10.47	1	5	0	48	366.509	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	9.48	-34.45	2	5	1	50	367.517	8	↓ MOL2 SDF SMILES Flexibase

19527132

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Collaborative Drug Discovery
- 26435

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	8.35	-38.05	2	5	1	50	367.517	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.84	-10.54	1	5	0	48	366.509	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	10.5	-44.45	2	5	1	50	367.517	8	↓ MOL2 SDF SMILES Flexibase

19527133

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398078
Collaborative Drug Discovery
- 26428

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)	2.29	7.3	-37.45	2	4	1	41	326.464	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	8.08	-58.85	1	4	0	44	325.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	5.18	-5.85	1	4	0	40	325.456	7	↓ MOL2 SDF SMILES Flexibase

19527134

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398078
Collaborative Drug Discovery
- 26428

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)	2.29	6.63	-32.83	2	4	1	41	326.464	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	7.41	-51.65	1	4	0	44	325.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.3	-5.91	1	4	0	40	325.456	7	↓ MOL2 SDF SMILES Flexibase

19527135

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN16296871
Collaborative Drug Discovery
- 31395

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)	3.08	11.15	-50.34	1	5	1	35	399.584	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	10.62	-9.3	0	5	0	33	398.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	11.17	-43.39	1	5	1	35	399.584	7	↓ MOL2 SDF SMILES Flexibase

19527136

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN16296871
Collaborative Drug Discovery
- 31395

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)	3.08	11.1	-45.22	1	5	1	35	399.584	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	8.64	-10.64	0	5	0	33	398.576	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	13.15	-43.55	1	5	1	35	399.584	7	↓ MOL2 SDF SMILES Flexibase

19527137

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398091
Collaborative Drug Discovery
- 26432

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)	2.26	7.85	-33.45	2	4	1	41	326.464	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	8.64	-43.36	1	4	0	44	325.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.54	-4.83	1	4	0	40	325.456	7	↓ MOL2 SDF SMILES Flexibase

19527138

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398091
Collaborative Drug Discovery
- 26432

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)	2.26	6.66	-41	2	4	1	41	326.464	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	7.45	-48.71	1	4	0	44	325.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	4.64	-6.02	1	4	0	40	325.456	7	↓ MOL2 SDF SMILES Flexibase

19527139

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398149
Collaborative Drug Discovery
- 26437

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)	2.31	7.23	-30.75	2	5	1	50	356.49	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.71	-9.8	1	5	0	49	355.482	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	8.03	-29.12	1	5	0	53	355.482	8	↓ MOL2 SDF SMILES Flexibase

19527140

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398149
Collaborative Drug Discovery
- 26437

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)	2.31	6.35	-32.5	2	5	1	50	356.49	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.14	-8.71	1	5	0	49	355.482	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	7.14	-31.61	1	5	0	53	355.482	8	↓ MOL2 SDF SMILES Flexibase

19527141

Analogs

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Vendors

Asinex
- SYN15398077
Collaborative Drug Discovery
- 26427

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)	2.71	7.16	-31.33	2	4	1	41	326.464	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.95	-26.74	1	4	0	44	325.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.74	-4.6	1	4	0	40	325.456	7	↓ MOL2 SDF SMILES Flexibase

19527142

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398077
Collaborative Drug Discovery
- 26427

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)	2.71	6.89	-28.65	2	4	1	41	326.464	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	7.67	-28.32	1	4	0	44	325.456	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	4.36	-5.76	1	4	0	40	325.456	7	↓ MOL2 SDF SMILES Flexibase

19527155

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398214
Collaborative Drug Discovery
- 26440

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	8.01	-35.32	1	6	1	48	384.5	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	7.18	-6.24	0	6	0	47	383.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.55	-33.81	1	6	1	48	384.5	8	↓ MOL2 SDF SMILES Flexibase

19527156

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15398214
Collaborative Drug Discovery
- 26440

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	7.14	-37.15	1	6	1	48	384.5	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.26	-7.75	0	6	0	47	383.492	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.65	-33.19	1	6	1	48	384.5	8	↓ MOL2 SDF SMILES Flexibase

19527187

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15031945
Collaborative Drug Discovery
- 25809

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)	2.82	10.2	-30.91	1	3	1	21	328.455	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	7.5	-4.47	0	3	0	19	327.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	9.87	-35.55	1	3	1	21	328.455	7	↓ MOL2 SDF SMILES Flexibase

19527188

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15031945
Collaborative Drug Discovery
- 25809

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)	2.82	8.92	-39.58	1	3	1	21	328.455	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.56	-5.38	0	3	0	19	327.447	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	9.22	-32.12	1	3	1	21	328.455	7	↓ MOL2 SDF SMILES Flexibase

19527211

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15357551
Collaborative Drug Discovery
- 26260

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)	2.66	8.45	-28.86	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.42	-6.19	0	5	0	38	369.509	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	7.95	-37.8	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase

19527212

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15357551
Collaborative Drug Discovery
- 26260

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)	2.66	8.13	-28.75	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.98	-5.5	0	5	0	38	369.509	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.66	10.05	-30.78	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase

19527213

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15357578
Collaborative Drug Discovery
- 26265

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)	2.69	9.06	-37.64	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.31	-7.33	0	5	0	38	369.509	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.69	-37.45	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase

19527214

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15357578
Collaborative Drug Discovery
- 26265

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)	2.69	7.29	-41.83	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	5.2	-5.76	0	5	0	38	369.509	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.51	-41.66	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase

19527215

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Asinex
- SYN15357553
Collaborative Drug Discovery
- 26261

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)	2.29	9.66	-42.59	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	6.91	-8.04	0	5	0	38	369.509	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	9.3	-42.65	1	5	1	39	370.517	9	↓ MOL2 SDF SMILES Flexibase