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)	-0.43	1.24	-86.96	4	3	2	35	173.304	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	1.31	-113.76	4	3	2	35	173.304	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	0.91	-32.05	3	3	1	34	172.296	3	↓ MOL2 SDF SMILES Flexibase

19090196

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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)	-0.31	4.13	-43.63	0	4	-1	58	153.161	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	4.59	-41.42	1	4	0	59	154.169	2	↓ MOL2 SDF SMILES Flexibase

19090192

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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)	-0.31	4.14	-43.67	0	4	-1	58	153.161	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	4.6	-41.36	1	4	0	59	154.169	2	↓ MOL2 SDF SMILES Flexibase

14000382

Analogs

40174735
41671765
41671768

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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)	0.26	4.75	-43.58	0	4	-1	58	167.188	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	5.21	-40.28	1	4	0	59	168.196	3	↓ MOL2 SDF SMILES Flexibase

14000380

Analogs

40174735
41671765
41671768

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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)	0.26	4.75	-44.1	0	4	-1	58	167.188	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	5.21	-41.51	1	4	0	59	168.196	3	↓ MOL2 SDF SMILES Flexibase

19398055

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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)	-0.13	6.48	-51.31	1	4	0	59	168.196	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.13	6	-46.62	0	4	-1	58	167.188	4	↓ MOL2 SDF SMILES Flexibase

9238267

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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)	0.70	2.77	-8.24	1	3	0	42	145.165	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.70	2.69	-6.62	1	3	0	42	145.165	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	3.02	-35.36	2	3	1	43	146.173	1	↓ MOL2 SDF SMILES Flexibase

5114223

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Popular Name: THI THI

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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)	-2.56	-7.47	-12.54	5	7	0	127	230.22	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.56	-7.52	-12.27	5	7	0	127	230.22	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.56	-7.11	-42.49	6	7	1	128	231.228	5	↓ MOL2 SDF SMILES Flexibase

22115071

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Popular Name: GlyH-101 GlyH-101

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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)	5.02	4.26	-16.77	4	6	0	94	493.155	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.02	5.8	-119.56	2	6	-2	100	491.139	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.02	5.03	-51.42	3	6	-1	97	492.147	5	↓ MOL2 SDF SMILES Flexibase

22114994

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Popular Name:

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None

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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

49590253

Analogs

34619021

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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)	5.39	10.34	-4.12	0	0	0	0	248.247	3	↓ MOL2 SDF SMILES Flexibase

4244710

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Oakwood Chemical
- 031117

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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)	2.83	5.54	-13.94	1	7	0	109	320.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	5.63	-30.91	0	7	-1	111	319.318	5	↓ MOL2 SDF SMILES Flexibase

22114934

Analogs

32188531

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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)	1.96	4.02	-47.88	0	4	-1	66	188.162	2	↓ MOL2 SDF SMILES Flexibase

22114926

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34628358

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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)	1.40	4.22	-45.67	0	3	-1	64	146.125	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	3.18	-13.15	1	3	0	61	147.133	1	↓ MOL2 SDF SMILES Flexibase

295398

Analogs

4521036
32271002
34853719

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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)	5.31	12.44	-71.81	1	4	0	50	297.378	6	↓ MOL2 SDF SMILES Flexibase

49590252

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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)	6.01	11.26	-3.29	0	0	0	0	222.331	3	↓ MOL2 SDF SMILES Flexibase

16887565

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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)	1.52	2.75	-26.01	1	3	0	50	172.187	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	1.51	-7.45	1	3	0	46	172.187	1	↓ MOL2 SDF SMILES Flexibase

49590251

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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)	3.91	7.5	-2.24	0	0	0	0	211.102	0	↓ MOL2 SDF SMILES Flexibase

5819025

Analogs

31891173

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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)	1.56	6.44	-11.66	1	5	0	75	189.174	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.56	6.39	-10.34	1	5	0	75	189.174	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.9	-49.08	2	5	1	76	190.182	2	↓ MOL2 SDF SMILES Flexibase

4714979

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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)	0.94	4.15	-14.98	1	5	0	75	191.972	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.94	3.69	-28.94	0	5	-1	73	190.964	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	4.65	-45.43	2	5	1	76	192.98	1	↓ MOL2 SDF SMILES Flexibase

22113464

Analogs

39937905

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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)	2.01	5.88	-31.92	2	4	1	50	254.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	1.82	-46.72	0	4	-1	52	252.363	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	6.34	-88.84	3	4	2	51	255.387	3	↓ MOL2 SDF SMILES Flexibase

22113311

Analogs

31502530

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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)	-0.89	-0.58	-22.22	3	4	73	184.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.89	-0.51	-17.31	3	4	73	184.22	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	-1.21	-19.77	3	4	76	184.22	2	↓ MOL2 SDF SMILES Flexibase

17044404

Analogs

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Chembo Pharma
- KB-05761

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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)	1.05	3.22	-12.63	2	4	0	62	260.318	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.05	3.81	-40.89	3	4	1	63	261.326	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	3.52	-32.71	3	4	1	63	261.326	4	↓ MOL2 SDF SMILES Flexibase

6666972

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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)	1.80	3.49	-9.58	1	3	0	46	178.216	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.80	3.52	-10.93	1	3	0	46	178.216	2	↓ MOL2 SDF SMILES Flexibase

6666971

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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)	1.16	3.07	-12.54	1	4	0	59	162.148	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.16	3.1	-13.88	1	4	0	59	162.148	2	↓ MOL2 SDF SMILES Flexibase

13426458

Analogs

5817987

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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)	-0.40	4.05	-43.1	0	4	-1	58	139.134	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.40	4.55	-39.04	1	4	0	59	140.142	2	↓ MOL2 SDF SMILES Flexibase

38536675

Analogs

41681629
41681630
36787565
36787566
36789299

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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)	1.41	6.38	-31.32	3	2	1	30	205.325	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	6.78	-121.55	4	2	2	32	206.333	4	↓ MOL2 SDF SMILES Flexibase

22073590

Analogs

34993528
22073588

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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)	2.26	5.33	-32.15	2	2	1	20	219.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	8.69	-32.02	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.71	-112.02	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase

22073588

Analogs

22073590
34993528

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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)	2.26	6.61	-34.75	2	2	1	20	219.352	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	7.34	-34.48	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.26	8.63	-117.32	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase

39141005

Analogs

41681629
41681630
42781673
42781674
36787565

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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)	1.76	6.66	-34.67	3	2	1	30	207.341	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	6.97	-118.77	4	2	2	32	208.349	6	↓ MOL2 SDF SMILES Flexibase

22073586

Analogs

45689840
45689843
22073584

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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)	2.61	7.03	-34.49	2	2	1	20	221.368	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.45	-33.61	2	2	1	16	221.368	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	8.73	-115.54	3	2	2	21	222.376	7	↓ MOL2 SDF SMILES Flexibase

22073584

Analogs

22073586
40165688
40165689
45689840
45689843

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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)	2.61	7.38	-34.2	2	2	1	20	221.368	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.93	-29.52	2	2	1	16	221.368	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	9.01	-113.34	3	2	2	21	222.376	7	↓ MOL2 SDF SMILES Flexibase

19370509

Analogs

34588077
34588078
37078647
37078648
37094602

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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)	0.30	2.46	-20.22	2	2	0	28	130.235	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	3.04	-113.44	4	2	2	32	132.251	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	2.75	-26.97	3	2	1	30	131.243	4	↓ MOL2 SDF SMILES Flexibase

19370506

Analogs

34588077
34588078
37078647
37078648
37094602

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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)	0.30	2.72	-17.85	2	2	0	28	130.235	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	3.02	-113.47	4	2	2	32	132.251	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	2.78	-28.5	3	2	1	30	131.243	4	↓ MOL2 SDF SMILES Flexibase

19735136

Analogs

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And 12 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)	-0.45	-0.39	-35.08	3	2	1	31	103.189	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	1.45	-30.28	3	2	1	30	103.189	2	↓ MOL2 SDF SMILES Flexibase

19735137

Analogs

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And 13 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)	-0.45	-0.32	-35.19	3	2	1	31	103.189	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.45	1.38	-28.51	3	2	1	30	103.189	2	↓ MOL2 SDF SMILES Flexibase

22073582

Analogs

40165703
40165704
40165705
40165706
43393701

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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)	2.76	9.03	-117.16	3	2	2	21	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	7.91	-29.5	2	2	1	16	233.379	5	↓ MOL2 SDF SMILES Flexibase

22073580

Analogs

22073582
40165703
40165704
40165705
40165706

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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)	2.76	9.02	-117.05	3	2	2	21	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	8.14	-29.25	2	2	1	16	233.379	5	↓ MOL2 SDF SMILES Flexibase

22073578

Analogs

45691475
45691478
22073576

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Vendors

Chembo Pharma
- KB-58185

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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	4.52	-33.48	2	2	1	20	171.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.82	-26.89	2	2	1	16	171.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	6.4	-108.38	3	2	2	21	172.316	4	↓ MOL2 SDF SMILES Flexibase

22073576

Analogs

22073578
45691475
45691478

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Vendors

Chembo Pharma
- KB-58185

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)	1.39	4.27	-34.17	2	2	1	20	171.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.39	4.67	-27.89	2	2	1	16	171.308	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	6.18	-111.33	3	2	2	21	172.316	4	↓ MOL2 SDF SMILES Flexibase

22073572

Analogs

22073574

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Vendors

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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)	1.37	3.42	-35.14	2	2	1	20	157.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	3.88	-26.73	2	2	1	16	157.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.34	-111.21	3	2	2	21	158.289	3	↓ MOL2 SDF SMILES Flexibase

22073574

Analogs

22073572

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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)	1.37	3.31	-35.2	2	2	1	20	157.281	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	3.68	-28.06	2	2	1	16	157.281	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.37	5.29	-111.25	3	2	2	21	158.289	3	↓ MOL2 SDF SMILES Flexibase

22073570

Analogs

34929055
37049295

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And 2 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)	2.43	8.41	-117.25	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	7.07	-34.06	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

23093669

Analogs

41168362
41202819
41202825
41209517

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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
Ref Reference (pH 7)	1.06	3.21	-35.39	2	2	1	20	157.281	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	5.41	-106.9	3	2	2	21	158.289	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	4.05	-30.51	2	2	1	16	157.281	4	↓ MOL2 SDF SMILES Flexibase

19358779

Analogs

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And 22 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)	0.06	0.44	-42.48	3	2	1	31	129.227	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	2.3	-29.81	3	2	1	30	129.227	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	2.72	-111.18	4	2	2	32	130.235	2	↓ MOL2 SDF SMILES Flexibase

22073568

Analogs

22073566

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Vendors

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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)	2.26	8.26	-112.35	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	6.88	-32.35	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

22073566

Analogs

22073568

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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)	2.26	8.27	-112.32	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	7.01	-30.91	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

22073564

Analogs

34369882
34369883
41681604
22073562

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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)	0.89	3.36	-32.74	2	2	1	20	157.281	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	5.31	-27.09	2	2	1	16	157.281	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	5.42	-109.48	3	2	2	21	158.289	4	↓ MOL2 SDF SMILES Flexibase

22073562

Analogs

22073564
34369882
34369883
41681604

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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)	0.89	2.88	-35.83	2	2	1	20	157.281	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.89	4.01	-29.17	2	2	1	16	157.281	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.89	5.28	-103.72	3	2	2	21	158.289	4	↓ MOL2 SDF SMILES Flexibase

22073558

Analogs

22073560
34369882
34369883
41681604

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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)	0.86	2.02	-37.04	2	2	1	20	143.254	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	4.49	-26.82	2	2	1	16	143.254	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.41	-102.84	3	2	2	21	144.262	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>