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ZINC Item

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30108

Analogs

1845948

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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)	2.46	-0.36	-7.99	2	2	0	43	177.247	2	↓ MOL2 SDF SMILES Flexibase

1683294

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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)	1.34	-2.77	-8.3	2	3	0	51	145.165	0	↓ MOL2 SDF SMILES Flexibase

2386504

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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)	1.04	0.72	-3.94	2	2	0	39	148.087	0	↓ MOL2 SDF SMILES Flexibase

3163258

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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)	1.97	3.93	-4.15	0	2	0	18	138.166	3	↓ MOL2 SDF SMILES Flexibase

8729800

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	0.32	-6.78	1	2	0	33	247.603	1	↓ MOL2 SDF SMILES Flexibase

5377945

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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)	-4.78	2.05	-29.44	1	2	1	24	124.163	1	↓ MOL2 SDF SMILES Flexibase

17975706

Analogs

6219845

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	7.79	-6.78	0	3	0	37	241.29	2	↓ MOL2 SDF SMILES Flexibase

17975708

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6219845

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	7.76	-5.75	0	3	0	37	241.29	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	7.76	-5.76	0	3	0	37	241.29	2	↓ MOL2 SDF SMILES Flexibase

1387653

Analogs

37007502

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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)	2.31	0.95	-8.3	1	2	0	29	161.204	2	↓ MOL2 SDF SMILES Flexibase

12336440

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.49	-0.47	-9.77	0	4	0	41	313.147	2	↓ MOL2 SDF SMILES Flexibase

2081581

Analogs

33946045

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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)	3.08	1.53	-6.74	1	4	0	55	263.337	6	↓ MOL2 SDF SMILES Flexibase

13155047

Analogs

174866

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.00	8.95	-5.42	3	37	269.344	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.00	8.93	-5.43	3	37	269.344	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.00	9.01	-7.04	3	37	269.344	2	↓ MOL2 SDF SMILES Flexibase

60228

Analogs

5338288

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	5650	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB_HUMAN	P27338	Monoamine Oxidase B, Human	5650	0.43	Binding ≤ 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)	3.47	0.63	-9.06	1	2	0	29	223.275	3	↓ MOL2 SDF SMILES Flexibase

12336441

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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)	5.83	3.6	-13.61	0	5	0	41	439.511	6	↓ MOL2 SDF SMILES Flexibase

1583139

Analogs

5800662

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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)	3.76	0.56	-11.3	0	5	0	49	323.348	4	↓ MOL2 SDF SMILES Flexibase

29499

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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)	2.22	2.36	-40.37	0	3	-1	48	218.685	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	2.21	-9.11	1	3	0	46	219.693	2	↓ MOL2 SDF SMILES Flexibase

8729801

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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	-1.57	-8.48	2	3	0	49	317.388	5	↓ MOL2 SDF SMILES Flexibase

638873

Analogs

3122036

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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)	5.03	2.64	-10.63	0	5	0	54	362.381	5	↓ MOL2 SDF SMILES Flexibase

12336442

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Popular Name: MFCD08056698 MFCD08056698

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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)	4.53	4.22	-13.42	0	6	0	71	390.391	6	↓ MOL2 SDF SMILES Flexibase

332018

Analogs

582642

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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)	2.77	7.9	-8.41	0	2	0	20	203.285	4	↓ MOL2 SDF SMILES Flexibase

3029483

Analogs

4783385

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	4.18	-7.02	0	4	0	52	262.305	7	↓ MOL2 SDF SMILES Flexibase

12336443

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Popular Name: MFCD08056699 MFCD08056699

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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)	2.63	-0.74	-16.47	0	5	0	64	291.328	4	↓ MOL2 SDF SMILES Flexibase

8729805

Analogs

8729806

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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)	3.24	2.65	-5.33	0	3	0	35	198.262	5	↓ MOL2 SDF SMILES Flexibase

8729806

Analogs

8729805

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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)	3.24	2.65	-5.35	0	3	0	35	198.262	5	↓ MOL2 SDF SMILES Flexibase

1591495

Analogs

44201176

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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)	4.64	2.77	-7.81	0	2	0	26	262.308	3	↓ MOL2 SDF SMILES Flexibase

96688

Analogs

6251342

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GSK3A-2-E	Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.60	Binding ≤ 10μM
GSK3B-3-E	Glycogen Synthase Kinase-3 Beta (cluster #3 Of 7), Eukaryotic	Eukaryotes	1000	0.60	Binding ≤ 10μM
MGLL-2-E	Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic	Eukaryotes	5140	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GSK3A_HUMAN	P49840	Glycogen Synthase Kinase-3 Alpha, Human	1000	0.60	Binding ≤ 1μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	1000	0.60	Binding ≤ 1μM
GSK3A_HUMAN	P49840	Glycogen Synthase Kinase-3 Alpha, Human	1000	0.60	Binding ≤ 10μM
GSK3B_HUMAN	P49841	Glycogen Synthase Kinase-3 Beta, Human	1000	0.60	Binding ≤ 10μM
MGLL_HUMAN	Q99685	Monoglyceride Lipase, Human	5140	0.53	Binding ≤ 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)	1.38	5.46	-8.05	0	3	0	39	187.198	2	↓ MOL2 SDF SMILES Flexibase

33802617

Analogs

38337750

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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)	5.34	8.86	-3.92	1	1	0	12	237.346	1	↓ MOL2 SDF SMILES Flexibase

160798

Analogs

1561951

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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)	1.00	4.81	-6.95	0	3	0	43	156.181	3	↓ MOL2 SDF SMILES Flexibase

160796

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1561951

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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)	1.00	4.81	-6.96	0	3	0	43	156.181	3	↓ MOL2 SDF SMILES Flexibase

14775799

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.60	10.17	-19.82	0	8	0	105	324.285	9	↓ MOL2 SDF SMILES Flexibase

19093374

Analogs

5923439
5954485
5954526

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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)	1.11	1.53	-2.75	1	1	0	20	100.161	1	↓ MOL2 SDF SMILES Flexibase

19093377

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5923439
5954485
5954526

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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)	1.11	1.52	-2.75	1	1	0	20	100.161	1	↓ MOL2 SDF SMILES Flexibase

5329190

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39038763

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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)	1.26	0.73	-5.03	3	3	0	47	152.197	2	↓ MOL2 SDF SMILES Flexibase

4629581

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.97	1.47	-14.01	1	4	0	47	192.218	2	↓ MOL2 SDF SMILES Flexibase

34216530

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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)	1.98	5.73	-7.12	1	2	0	29	189.258	4	↓ MOL2 SDF SMILES Flexibase

1599283

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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)	2.30	-1.86	-19.82	2	4	0	58	268.316	4	↓ MOL2 SDF SMILES Flexibase

38271818

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38271819

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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)	2.22	5.26	-11.95	1	3	0	46	209.289	5	↓ MOL2 SDF SMILES Flexibase

38271819

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38271818

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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)	2.22	5.25	-8.95	1	3	0	46	209.289	5	↓ MOL2 SDF SMILES Flexibase

400151

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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)	-1.04	-2.55	-17.56	2	4	0	58	144.174	2	↓ MOL2 SDF SMILES Flexibase

1727548

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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	6.78	-5.78	0	1	0	17	162.232	2	↓ MOL2 SDF SMILES Flexibase

2378552

Analogs

2579827

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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)	3.38	4.22	-3.74	0	1	0	17	216.202	3	↓ MOL2 SDF SMILES Flexibase

13460486

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)	3.26	5.06	-5.69	0	2	0	22	223.275	2	↓ MOL2 SDF SMILES Flexibase

13460488

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)	3.26	5.05	-5.67	0	2	0	22	223.275	2	↓ MOL2 SDF SMILES Flexibase

81695

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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)	1.58	6.09	-7.31	0	2	0	30	225.338	4	↓ MOL2 SDF SMILES Flexibase

403361

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)	1.50	5.47	-7.41	0	2	0	26	170.215	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	5.69	-31.76	1	2	1	27	171.223	1	↓ MOL2 SDF SMILES Flexibase

6816505

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)	3.33	8.49	-8.59	0	2	0	26	232.286	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	8.72	-34.19	1	2	1	27	233.294	2	↓ MOL2 SDF SMILES Flexibase

20971903

Analogs

39241536
39241537
20971900

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.50	-0.18	-6.86	2	2	0	32	149.193	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	1.22	-47.97	3	2	1	37	150.201	0	↓ MOL2 SDF SMILES Flexibase

20971900

Analogs

20971903
39241536
39241537

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.50	-0.2	-5.93	2	2	0	32	149.193	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	1.24	-47.9	3	2	1	37	150.201	0	↓ MOL2 SDF SMILES Flexibase

20971911

Analogs

4348133
4348134
20971907

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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)	1.57	3.2	-4.22	1	1	0	12	151.184	0	↓ MOL2 SDF SMILES Flexibase

20971907

Analogs

20971911
4348133
4348134

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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)	1.57	3.24	-5.12	1	1	0	12	151.184	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>

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