ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

3875733

Analogs

21791759
21791768
21791770
36984337
36984338

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.08	-0.45	-34.35	2	1	1	16	128.239	1	↓ MOL2 SDF SMILES Flexibase

3875732

Analogs

21791759
21791768
21791770
36984337
36984338

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.08	-0.32	-33.57	2	1	1	16	128.239	1	↓ MOL2 SDF SMILES Flexibase

1693288

Analogs

21791759
21791768
21791770
36984337
36984338

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.08	-0.32	-33.55	2	1	1	16	128.239	1	↓ MOL2 SDF SMILES Flexibase

1693289

Analogs

21791759
21791768
21791770
36984337
36984338

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.08	-0.45	-34.35	2	1	1	16	128.239	1	↓ MOL2 SDF SMILES Flexibase

129274

Analogs

44511690
45663434

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	3.75	-0.43	-34.42	2	2	1	24	242.342	2	↓ MOL2 SDF SMILES Flexibase

2555759

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	0.64	-47.76	0	5	-1	85	379.211	5	↓ MOL2 SDF SMILES Flexibase

160588

Analogs

34646592
34646593

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.79	3.47	-45.71	2	5	1	65	247.274	2	↓ MOL2 SDF SMILES Flexibase

160590

Analogs

34646592
34646593

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.79	3.41	-45.66	2	5	1	65	247.274	2	↓ MOL2 SDF SMILES Flexibase

160581

Analogs

19855127
19855129

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.18	0.26	-40.47	1	2	1	14	226.727	3	↓ MOL2 SDF SMILES Flexibase

160569

Analogs

44250011

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.18	-1.67	-45.9	3	1	1	27	156.636	1	↓ MOL2 SDF SMILES Flexibase

160567

Analogs

34599905
39386322

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.56	0.82	-44.73	0	2	-1	40	169.587	1	↓ MOL2 SDF SMILES Flexibase

160547

Analogs

44225133

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	1.27	-51.76	0	2	-1	40	149.169	1	↓ MOL2 SDF SMILES Flexibase

153358

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.56	4.82	-41.09	0	5	-1	86	184.102	2	↓ MOL2 SDF SMILES Flexibase

2022964

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	1.5	-50.72	0	2	-1	40	177.223	4	↓ MOL2 SDF SMILES Flexibase

153301

Analogs

38416841

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.90	0.95	-47.91	0	2	-1	40	169.587	1	↓ MOL2 SDF SMILES Flexibase

153296

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	3.01	1.6	-43.42	0	0	-1	0	177.17	1	↓ MOL2 SDF SMILES Flexibase

167293

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.23	0.38	-50.58	2	4	-1	75	220.126	3	↓ MOL2 SDF SMILES Flexibase

167282

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	3.87	0.24	-37.94	0	1	-1	9	272.065	2	↓ MOL2 SDF SMILES Flexibase

167235

Analogs

34334624

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.89	2.87	-49.85	2	3	-1	66	150.157	1	↓ MOL2 SDF SMILES Flexibase

167135

Analogs

38236316

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.85	2.78	-51.54	0	3	-1	49	205.111	3	↓ MOL2 SDF SMILES Flexibase

167133

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	2.63	-41.28	2	2	1	29	123.179	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.26	2.91	-97.13	3	2	2	31	124.187	2	↓ MOL2 SDF SMILES Flexibase

167089

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.94	-0.04	-35.8	0	0	-1	0	161.608	0	↓ MOL2 SDF SMILES Flexibase

4284691

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.78	-1.87	-43.87	3	1	1	27	191.081	1	↓ MOL2 SDF SMILES Flexibase

167061

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.22	-0.61	-43.58	0	1	-1	9	139.199	1	↓ MOL2 SDF SMILES Flexibase

167027

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	-2.09	-41.72	3	1	1	27	177.054	1	↓ MOL2 SDF SMILES Flexibase

4227538

Analogs

37094172
37094217

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.16	1.2	-40.09	3	3	1	46	168.216	3	↓ MOL2 SDF SMILES Flexibase

167020

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.89	3.09	-51.65	3	1	1	28	160.599	1	↓ MOL2 SDF SMILES Flexibase

167016

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	-2.14	-48.65	3	1	1	27	177.054	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	2.27	-102.81	7	10	1	161	500.58	6	↓ MOL2 SDF SMILES Flexibase

2510231

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.92	3.71	-42.99	3	1	1	28	136.218	1	↓ MOL2 SDF SMILES Flexibase

166196

Analogs

8030912
8374469
39280325

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.01	4.59	-36.42	3	3	1	34	192.286	1	↓ MOL2 SDF SMILES Flexibase

166970

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.64	2.16	-39.86	3	1	1	28	193.089	1	↓ MOL2 SDF SMILES Flexibase

166968

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.80	0.43	-41.3	3	4	1	56	263.361	5	↓ MOL2 SDF SMILES Flexibase

166957

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.75	3.06	-30.71	4	2	1	52	135.19	1	↓ MOL2 SDF SMILES Flexibase

2386596

Analogs

44239226

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	3.48	4.23	-51.73	1	5	-1	78	242.295	4	↓ MOL2 SDF SMILES Flexibase

3982495

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HCAR2-2-E	HM74 Nicotinic Acid GPCR (cluster #2 Of 4), Eukaryotic	Eukaryotes	900	0.94	Binding ≤ 10μM
OXDA-2-E	D-amino-acid Oxidase (cluster #2 Of 2), Eukaryotic	Eukaryotes	910	0.94	Binding ≤ 10μM
HCAR2-2-E	HM74 Nicotinic Acid GPCR (cluster #2 Of 3), Eukaryotic	Eukaryotes	460	0.99	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXDA_HUMAN	P14920	D-amino-acid Oxidase, Human	473	0.98	Binding ≤ 1μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	900	0.94	Binding ≤ 1μM
OXDA_HUMAN	P14920	D-amino-acid Oxidase, Human	473	0.98	Binding ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	900	0.94	Binding ≤ 10μM
HCAR2_HUMAN	Q8TDS4	Nicotinic Acid Receptor 1, Human	460	0.99	Functional ≤ 10μM

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)	0.35	1.16	-43.14	1	4	-1	69	125.107	1	↓ MOL2 SDF SMILES Flexibase

166657

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.58	3.72	-40.57	0	3	-1	53	156.548	1	↓ MOL2 SDF SMILES Flexibase

166617

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.81	6.08	-46.25	0	4	-1	66	239.272	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	0.92	-8.15	1	4	0	63	240.28	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	1.07	-12.64	0	4	0	60	240.28	6	↓ MOL2 SDF SMILES Flexibase

166456

Analogs

39134494

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	-0.79	0.17	-30.14	4	3	1	65	142.207	1	↓ MOL2 SDF SMILES Flexibase

165951

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.67	-2.71	-46.83	3	1	1	27	198.698	1	↓ MOL2 SDF SMILES Flexibase

165949

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.56	2.43	-44.24	3	2	1	33	125.195	1	↓ MOL2 SDF SMILES Flexibase

2243813

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	2.85	-1.29	-49.12	0	4	-1	62	260.294	2	↓ MOL2 SDF SMILES Flexibase

165882

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.37	1.38	-41.94	2	4	-1	79	137.118	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.37	1.86	-45.91	3	4	0	80	138.126	1	↓ MOL2 SDF SMILES Flexibase

165674

Analogs

34525420

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	1.56	-35.8	1	3	1	24	281.379	4	↓ MOL2 SDF SMILES Flexibase

165130

Analogs

34566573
34566575

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	-1.03	-1.11	-42.11	3	2	1	44	150.201	2	↓ MOL2 SDF SMILES Flexibase

165129

Analogs

34566573
34566575

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	-1.03	-1.11	-41.64	3	2	1	44	150.201	2	↓ MOL2 SDF SMILES Flexibase

967389

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.34	0.46	-48.07	0	4	-1	66	129.12	1	↓ MOL2 SDF SMILES Flexibase

164975

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	1.40	4.01	-50.89	1	4	-1	73	188.162	2	↓ MOL2 SDF SMILES Flexibase

1532620

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GABR1-2-E	GABA-B Receptor 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	60	1.44	Binding ≤ 10μM
GABR2-2-E	GABA-B Receptor 2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	60	1.44	Binding ≤ 10μM
GBRA1-7-E	GABA Receptor Alpha-1 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	10000	1.00	Binding ≤ 10μM
GBRA2-8-E	GABA Receptor Alpha-2 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA3-8-E	GABA Receptor Alpha-3 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA4-7-E	GABA Receptor Alpha-4 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA5-8-E	GABA Receptor Alpha-5 Subunit (cluster #8 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRA6-7-E	GABA Receptor Alpha-6 Subunit (cluster #7 Of 8), Eukaryotic	Eukaryotes	25	1.52	Binding ≤ 10μM
GBRB1-6-E	GABA Receptor Beta-1 Subunit (cluster #6 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRB2-5-E	GABA Receptor Beta-2 Subunit (cluster #5 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRB3-4-E	GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRD-3-E	GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRE-3-E	GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG1-6-E	GABA Receptor Gamma-1 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG2-6-E	GABA Receptor Gamma-2 Subunit (cluster #6 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRG3-7-E	GABA Receptor Gamma-3 Subunit (cluster #7 Of 7), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRP-3-E	GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
GBRT-5-E	GABA Receptor Theta Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	200	1.34	Binding ≤ 10μM
S6A11-1-E	GABA Transporter 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	1.03	Binding ≤ 10μM
S6A13-1-E	GABA Transporter 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	1.06	Binding ≤ 10μM
SC6A1-2-E	GABA Transporter 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	1.06	Binding ≤ 10μM
GABR1-1-E	GABA-B Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
GBRA1-5-E	GABA Receptor Alpha-1 Subunit (cluster #5 Of 5), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA2-4-E	GABA Receptor Alpha-2 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA3-4-E	GABA Receptor Alpha-3 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA4-4-E	GABA Receptor Alpha-4 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1450	1.17	Functional ≤ 10μM
GBRA5-4-E	GABA Receptor Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRA6-4-E	GABA Receptor Alpha-6 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	1500	1.16	Functional ≤ 10μM
GBRB3-2-E	GABA Receptor Beta-3 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRG2-2-E	GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
GBRR1-4-E	GABA Receptor Rho-1 Subunit (cluster #4 Of 4), Eukaryotic	Eukaryotes	800	1.22	Functional ≤ 10μM
GBRR2-2-E	GABA Receptor Rho-2 Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
GBRR3-1-E	GABA Receptor Rho-3 Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	1.15	Functional ≤ 10μM
S6A11-2-E	GABA Transporter 3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
S6A12-1-E	Betaine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
S6A13-2-E	GABA Transporter 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
SC6A1-1-E	GABA Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	1.10	Functional ≤ 10μM
Z104301-3-O	GABA-A Receptor; Anion Channel (cluster #3 Of 8), Other	Other	49	1.46	Binding ≤ 10μM
Z50597-3-O	Rattus Norvegicus (cluster #3 Of 5), Other	Other	8600	1.01	Binding ≤ 10μM
Z50597-7-O	Rattus Norvegicus (cluster #7 Of 12), Other	Other	70	1.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	22	1.53	Binding ≤ 1μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	200	1.34	Binding ≤ 1μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	200	1.34	Binding ≤ 1μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	33	1.50	Binding ≤ 1μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	200	1.34	Binding ≤ 1μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	200	1.34	Binding ≤ 1μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	200	1.34	Binding ≤ 1μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	100	1.40	Binding ≤ 1μM
GABR1_RAT	Q9Z0U4	GABA-B Receptor 1, Rat	17	1.55	Binding ≤ 1μM
GABR1_HUMAN	Q9UBS5	GABA-B Receptor 1, Human	25	1.52	Binding ≤ 1μM
GABR2_RAT	O88871	GABA-B Receptor 2, Rat	17	1.55	Binding ≤ 1μM
GABR2_HUMAN	O75899	GABA-B Receptor 2, Human	25	1.52	Binding ≤ 1μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA1_RAT	P62813	GABA Receptor Alpha-1 Subunit, Rat	10000	1.00	Binding ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA2_RAT	P23576	GABA Receptor Alpha-2 Subunit, Rat	22	1.53	Binding ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRB1_HUMAN	P18505	GABA Receptor Beta-1 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRB2_HUMAN	P47870	GABA Receptor Beta-2 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRD_HUMAN	O14764	GABA Receptor Delta Subunit, Human	200	1.34	Binding ≤ 10μM
GBRE_HUMAN	P78334	GABA Receptor Epsilon Subunit, Human	200	1.34	Binding ≤ 10μM
GBRG1_HUMAN	Q8N1C3	GABA Receptor Gamma-1 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRG1_RAT	P23574	GABA Receptor Gamma-1 Subunit, Rat	33	1.50	Binding ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRG3_HUMAN	Q99928	GABA Receptor Gamma-3 Subunit, Human	200	1.34	Binding ≤ 10μM
GBRP_HUMAN	O00591	GABA Receptor Pi Subunit, Human	200	1.34	Binding ≤ 10μM
GBRT_HUMAN	Q9UN88	GABA Receptor Theta Subunit, Human	200	1.34	Binding ≤ 10μM
SC6A1_HUMAN	P30531	GABA Transporter 1, Human	5000	1.06	Binding ≤ 10μM
SC6A1_RAT	P23978	GABA Transporter 1, Rat	1620	1.16	Binding ≤ 10μM
S6A13_RAT	P31646	GABA Transporter 2, Rat	5000	1.06	Binding ≤ 10μM
S6A11_HUMAN	P48066	GABA Transporter 3, Human	7000	1.03	Binding ≤ 10μM
Z104301	Z104301	GABA-A Receptor; Anion Channel	100	1.40	Binding ≤ 10μM
GABR1_RAT	Q9Z0U4	GABA-B Receptor 1, Rat	17	1.55	Binding ≤ 10μM
GABR1_HUMAN	Q9UBS5	GABA-B Receptor 1, Human	25	1.52	Binding ≤ 10μM
GABR2_RAT	O88871	GABA-B Receptor 2, Rat	17	1.55	Binding ≤ 10μM
GABR2_HUMAN	O75899	GABA-B Receptor 2, Human	25	1.52	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	8600	1.01	Binding ≤ 10μM
S6A12_RAT	P48056	Betaine Transporter, Rat	2000	1.14	Functional ≤ 10μM
GBRA1_HUMAN	P14867	GABA Receptor Alpha-1 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA2_HUMAN	P47869	GABA Receptor Alpha-2 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA3_HUMAN	P34903	GABA Receptor Alpha-3 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA4_HUMAN	P48169	GABA Receptor Alpha-4 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA5_HUMAN	P31644	GABA Receptor Alpha-5 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRA6_HUMAN	Q16445	GABA Receptor Alpha-6 Subunit, Human	1450	1.17	Functional ≤ 10μM
GBRB3_HUMAN	P28472	GABA Receptor Beta-3 Subunit, Human	1500	1.16	Functional ≤ 10μM
GBRG2_HUMAN	P18507	GABA Receptor Gamma-2 Subunit, Human	1500	1.16	Functional ≤ 10μM
GBRR1_HUMAN	P24046	GABA Receptor Rho-1 Subunit, Human	1190	1.18	Functional ≤ 10μM
GBRR2_HUMAN	P28476	GABA Receptor Rho-2 Subunit, Human	1700	1.15	Functional ≤ 10μM
GBRR3_HUMAN	A8MPY1	GABA Receptor Rho-3 Subunit, Human	1700	1.15	Functional ≤ 10μM
SC6A1_RAT	P23978	GABA Transporter 1, Rat	2000	1.14	Functional ≤ 10μM
S6A13_RAT	P31646	GABA Transporter 2, Rat	2000	1.14	Functional ≤ 10μM
S6A11_RAT	P31647	GABA Transporter 3, Rat	2000	1.14	Functional ≤ 10μM
GABR1_HUMAN	Q9UBS5	GABA-B Receptor 1, Human	1700	1.15	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2000	1.14	Functional ≤ 10μM

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	0.98	-62.79	3	3	0	68	103.121	3	↓ MOL2 SDF SMILES Flexibase

2565095

Analogs

37005495

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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	1.79	-52.2	4	4	1	66	209.269	5	↓ MOL2 SDF SMILES Flexibase

2582042

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.65	3.85	-45.53	0	3	-1	53	136.13	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.65	4.3	-45.37	1	3	0	54	137.138	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = maybbb
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 'maybbb' 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=maybbb&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": "maybbb"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations