ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z103176-2-O	Entamoeba Invadens (cluster #2 Of 2), Other	Other	3000	0.64	Functional ≤ 10μM
Z50422-2-O	Entamoeba Histolytica (cluster #2 Of 5), Other	Other	771	0.71	Functional ≤ 10μM
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	720	0.72	Functional ≤ 10μM
Z50468-1-O	Giardia Intestinalis (cluster #1 Of 4), Other	Other	5360	0.61	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)	-0.47	2.66	-8.36	1	6	0	84	171.156	3	↓ MOL2 SDF SMILES Flexibase

3956788

Analogs

5378904

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Popular Name: Nitazoxanide Nitazoxanide

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-1-O	Entamoeba Histolytica (cluster #1 Of 5), Other	Other	504	0.42	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	3800	0.36	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	6180	0.35	Functional ≤ 10μM
Z50467-1-O	Trichomonas Vaginalis (cluster #1 Of 3), Other	Other	68	0.48	Functional ≤ 10μM
Z50468-1-O	Giardia Intestinalis (cluster #1 Of 4), Other	Other	1214	0.39	Functional ≤ 10μM
Z50473-1-O	Plasmodium Berghei (cluster #1 Of 5), Other	Other	3890	0.36	Functional ≤ 10μM
Z50606-1-O	Hepatitis B Virus (cluster #1 Of 3), Other	Other	590	0.42	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)	2.02	7.98	-18.51	1	8	0	114	307.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.54	6.55	-43.57	0	8	-1	120	306.279	5	↓ MOL2 SDF SMILES Flexibase

17146904

Analogs

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Popular Name: Albendazole Albendazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100715-2-O	Nippostrongylus Brasiliensis (cluster #2 Of 2), Other	Other	340	0.50	Functional ≤ 10μM
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	1592	0.45	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	37	0.58	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)	2.92	5.45	-8.46	2	5	0	70	265.338	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.92	5.45	-9.77	2	5	0	70	265.338	4	↓ MOL2 SDF SMILES Flexibase

5924265

Analogs

5329781
4578540

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-2-O	Entamoeba Histolytica (cluster #2 Of 5), Other	Other	1229	0.46	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	6190	0.41	Functional ≤ 10μM
Z50467-1-O	Trichomonas Vaginalis (cluster #1 Of 3), Other	Other	211	0.52	Functional ≤ 10μM
Z50468-1-O	Giardia Intestinalis (cluster #1 Of 4), Other	Other	716	0.48	Functional ≤ 10μM
Z50473-1-O	Plasmodium Berghei (cluster #1 Of 5), Other	Other	5240	0.41	Functional ≤ 10μM
Z50606-1-O	Hepatitis B Virus (cluster #1 Of 3), Other	Other	460	0.49	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)	2.45	4.5	-15.06	2	7	0	108	265.25	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	5.5	-53.82	1	7	-1	111	264.242	3	↓ MOL2 SDF SMILES Flexibase

5632178

Analogs

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Scientific Exchange (make on demand)
- K-059337

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-1-O	Entamoeba Histolytica (cluster #1 Of 5), Other	Other	3515	0.31	Functional ≤ 10μM
Z50461-2-O	Leishmania Mexicana (cluster #2 Of 3), Other	Other	1350	0.33	Functional ≤ 10μM
Z50466-7-O	Trypanosoma Cruzi (cluster #7 Of 8), Other	Other	4890	0.30	Functional ≤ 10μM
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	842	0.34	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	297	0.37	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	2420	0.31	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)	3.37	10.29	-18.57	1	8	0	114	357.347	5	↓ MOL2 SDF SMILES Flexibase

15773014

Analogs

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Florida Heterocyclic Compounds
- 15761
Ambinter
- Amb10562480

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-1-O	Entamoeba Histolytica (cluster #1 Of 5), Other	Other	8021	0.32	Functional ≤ 10μM
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	2147	0.36	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	590	0.40	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	2370	0.36	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)	3.81	6.78	-15.07	2	7	0	108	315.31	3	↓ MOL2 SDF SMILES Flexibase

13209824

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Enamine BB Make on Demand
- BBV-46634849

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	302	0.51	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	562	0.49	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)	4.33	6.39	-4.33	1	2	0	29	305.033	2	↓ MOL2 SDF SMILES Flexibase

1307

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	708	0.86	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)	0.16	5.1	-7.75	0	5	0	64	141.13	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	5.56	-38.4	1	5	1	65	142.138	1	↓ MOL2 SDF SMILES Flexibase

40834084

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	228	0.66	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	67	0.72	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)	2.15	6.06	-5.69	0	3	0	35	208.648	1	↓ MOL2 SDF SMILES Flexibase

305707

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	210	0.72	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	86	0.76	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)	1.50	5.57	-7.6	0	3	0	35	174.203	1	↓ MOL2 SDF SMILES Flexibase

12555477

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	166	0.73	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	94	0.76	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)	0.42	1.76	-8.35	2	4	0	61	175.191	1	↓ MOL2 SDF SMILES Flexibase

8294935

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	629	0.96	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)	0.08	5.29	-8.36	0	5	0	63	127.103	1	↓ MOL2 SDF SMILES Flexibase

40417036

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	109	0.70	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	71	0.71	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)	1.82	3.34	-7.16	1	3	0	38	210.664	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	3.97	-29.27	2	3	1	39	211.672	1	↓ MOL2 SDF SMILES Flexibase

40417037

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	109	0.70	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	71	0.71	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)	1.82	3.35	-7.19	1	3	0	38	210.664	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	3.95	-29.2	2	3	1	39	211.672	1	↓ MOL2 SDF SMILES Flexibase

40864290

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	86	0.66	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	69	0.67	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)	1.81	6.45	-8.63	0	4	0	44	204.229	3	↓ MOL2 SDF SMILES Flexibase

492385

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	167	0.73	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	68	0.77	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)	1.17	2.84	-8.89	1	3	0	38	176.219	1	↓ MOL2 SDF SMILES Flexibase

492386

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	167	0.73	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	68	0.77	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)	1.17	2.79	-13.01	1	3	0	38	176.219	1	↓ MOL2 SDF SMILES Flexibase

40863353

Analogs

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Popular Name: ethyl ethyl

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Vendors

Enamine BB Make on Demand
- BBV-45598435

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	19	0.68	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	48	0.64	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)	2.46	6.96	-6.3	0	4	0	44	238.674	3	↓ MOL2 SDF SMILES Flexibase

40863105

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	27	0.66	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	40	0.65	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)	2.46	6.97	-7.38	0	4	0	44	238.674	3	↓ MOL2 SDF SMILES Flexibase

40417034

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	95	0.70	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	38	0.74	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)	1.82	3.35	-8.28	1	3	0	38	210.664	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	3.81	-27.57	2	3	1	39	211.672	1	↓ MOL2 SDF SMILES Flexibase

40417035

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	95	0.70	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	38	0.74	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)	1.82	3.36	-8.28	1	3	0	38	210.664	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	4.24	-27.23	2	3	1	39	211.672	1	↓ MOL2 SDF SMILES Flexibase

35075784

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Chembo Pharma
- KB-278577

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	1635	0.35	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)	1.05	4.77	-15.87	1	8	0	118	404.242	6	↓ MOL2 SDF SMILES Flexibase

711

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Popular Name: Secnidazole Secnidazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	810	0.66	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)	-0.10	3.6	-6.91	1	6	0	84	185.183	3	↓ MOL2 SDF SMILES Flexibase

1843047

Analogs

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Popular Name: Secnidazole Secnidazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	810	0.66	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)	-0.10	4.13	-10.59	1	6	0	84	185.183	3	↓ MOL2 SDF SMILES Flexibase

3832327

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: aristeromycin aristeromycin

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Vendors

Tetrahedron Building Blocks
- TS68931

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	6260	0.38	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2150	0.42	Binding ≤ 10μM
SAHH-1-E	Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4850	0.39	Binding ≤ 10μM
Z50467-1-O	Trichomonas Vaginalis (cluster #1 Of 3), Other	Other	10000	0.37	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)	-1.13	-9.63	-16.95	5	8	0	130	265.273	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.39	-9.47	-36.8	6	8	1	132	266.281	2	↓ MOL2 SDF SMILES Flexibase

35075792

Analogs

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Vendors

Chembo Pharma
- KB-278578

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	44	0.45	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)	0.91	4.66	-15.91	1	8	0	118	359.791	6	↓ MOL2 SDF SMILES Flexibase

40980194

Analogs

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And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	132	0.69	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	50	0.73	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)	2.15	6.07	-6.35	0	3	0	35	208.648	1	↓ MOL2 SDF SMILES Flexibase

40977586

Analogs

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Vendors

Otava (Virtual)
- 5635661

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	431	0.59	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	512	0.59	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)	1.04	5.75	-8.51	0	4	0	38	203.245	1	↓ MOL2 SDF SMILES Flexibase

88446

Analogs

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And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-2-O	Entamoeba Histolytica (cluster #2 Of 5), Other	Other	3960	0.38	Functional ≤ 10μM
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	7980	0.36	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)	0.67	0.11	-21.36	1	7	0	92	274.28	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	0.27	-42.52	2	7	1	93	275.288	5	↓ MOL2 SDF SMILES Flexibase

1530775

Analogs

6535287
6535291
6535292
34928597

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And 50 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S100B-2-E	S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM
ST14-1-E	Matriptase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1160	0.33	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	2300	0.32	Binding ≤ 10μM
Z104302-2-O	Glutamate NMDA Receptor (cluster #2 Of 7), Other	Other	3060	0.31	Binding ≤ 10μM
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	1110	0.33	Functional ≤ 10μM
Z101870-2-O	Leishmania Guyanensis (cluster #2 Of 2), Other	Other	900	0.34	Functional ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	84	0.40	Functional ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	9100	0.28	Functional ≤ 10μM
Z50418-5-O	Trypanosoma Brucei (cluster #5 Of 6), Other	Other	6	0.46	Functional ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	3	0.48	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	251	0.37	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	6	0.46	Functional ≤ 10μM
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	460	0.35	Functional ≤ 10μM
Z50458-4-O	Leishmania Braziliensis (cluster #4 Of 4), Other	Other	9800	0.28	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	9800	0.28	Functional ≤ 10μM
Z50460-1-O	Leishmania Major (cluster #1 Of 4), Other	Other	7500	0.29	Functional ≤ 10μM
Z50461-1-O	Leishmania Mexicana (cluster #1 Of 3), Other	Other	9568	0.28	Functional ≤ 10μM
Z50466-4-O	Trypanosoma Cruzi (cluster #4 Of 8), Other	Other	7100	0.29	Functional ≤ 10μM
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	3815	0.30	Functional ≤ 10μM
Z50468-4-O	Giardia Intestinalis (cluster #4 Of 4), Other	Other	4079	0.30	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	2942	0.31	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	3	0.48	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2500	0.31	Functional ≤ 10μM
Z50725-1-O	Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other	Other	50	0.41	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	40	0.41	Functional ≤ 10μM
Z81135-4-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other	Other	2100	0.32	Functional ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other	Other	1030	0.34	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	2700	0.31	ADME/T ≤ 10μM
Z81135-2-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other	Other	6000	0.29	ADME/T ≤ 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)	1.49	5.45	-74.02	8	6	2	122	342.443	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	1.99	-2.42	1	1	0	20	114.188	1	↓ MOL2 SDF SMILES Flexibase

273119

Analogs

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	9180	0.35	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)	1.65	8.28	-24.31	1	7	0	93	294.698	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	8.71	-47.4	2	7	1	94	295.706	4	↓ MOL2 SDF SMILES Flexibase

376512

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	5610	0.37	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)	1.13	7.78	-25.35	1	7	0	93	278.243	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	8.2	-48.55	2	7	1	94	279.251	4	↓ MOL2 SDF SMILES Flexibase

29553800

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50422-3-O	Entamoeba Histolytica (cluster #3 Of 5), Other	Other	11	0.74	Functional ≤ 10μM
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	235	0.62	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	78	0.66	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)	3.69	5.24	-6.23	1	2	0	29	255.026	1	↓ MOL2 SDF SMILES Flexibase

3833599

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50467-3-O	Trichomonas Vaginalis (cluster #3 Of 3), Other	Other	6630	0.33	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)	0.93	8.48	-30.2	1	10	0	139	305.25	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	8.91	-56.24	2	10	1	140	306.258	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z50467
anotation.type = F10
page.format = summary
page.num = 1
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 INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z50467' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z50467&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', {
        "annotation.name": "Z50467"        

    });
</script>