ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP121-1-B	Cytochrome P450 121 (cluster #1 Of 1), Bacterial	Bacteria	6000	0.33	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.43	Binding ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	4030	0.34	Binding ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 1), Other	Other	500	0.40	Binding ≤ 10μM
Z50347-1-O	Saccharomyces Cerevisiae (cluster #1 Of 3), Other	Other	3500	0.35	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	7350	0.33	Functional ≤ 10μM
Z50436-1-O	Filobasidiella Neoformans (cluster #1 Of 3), Other	Other	8500	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	800	0.39	Functional ≤ 10μM
Z50444-1-O	Candida Parapsilosis (cluster #1 Of 2), Other	Other	3400	0.35	Functional ≤ 10μM
Z50446-1-O	Candida Tropicalis (cluster #1 Of 2), Other	Other	4300	0.34	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	2700	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)	-0.12	9.22	-12.26	1	7	0	82	306.276	5	↓ MOL2 SDF SMILES Flexibase

18271146

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	3100	0.30	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)	3.83	9.52	-10.24	0	4	0	36	365.864	2	↓ MOL2 SDF SMILES Flexibase

4740918

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	700	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)	4.06	10.88	-40.67	1	4	1	38	387.29	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.06	10.46	-9.54	0	4	0	36	386.282	2	↓ MOL2 SDF SMILES Flexibase

1040359

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	4000	0.30	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)	4.43	10.96	-41.41	1	4	1	38	358.893	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	10.55	-10	0	4	0	36	357.885	2	↓ MOL2 SDF SMILES Flexibase

28363384

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1188278
4109097

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PMT1-1-F	Dolichyl-phosphate-mannose--protein Mannosyltransferase 1 (cluster #1 Of 1), Fungal	Fungi	2300	0.23	Binding ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	3000	0.23	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)	3.98	14.41	-58.55	0	6	-1	81	490.582	9	↓ MOL2 SDF SMILES Flexibase

29526416

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	5300	0.27	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)	3.44	9.67	-41.26	1	5	1	47	382.871	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	9.24	-10.58	0	5	0	46	381.863	3	↓ MOL2 SDF SMILES Flexibase

4740956

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	4200	0.29	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)	3.55	-0.99	-40.43	1	4	1	37	370.835	2	↓ MOL2 SDF SMILES Flexibase

18247485

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	7800	0.28	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)	4.04	9.35	-11.26	0	4	0	36	386.282	2	↓ MOL2 SDF SMILES Flexibase

18145607

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	2100	0.29	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)	4.67	9.73	-11.36	0	4	0	36	420.727	2	↓ MOL2 SDF SMILES Flexibase

4365130

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	6100	0.29	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)	3.38	-1.7	-39.64	1	4	1	37	352.845	2	↓ MOL2 SDF SMILES Flexibase

32753570

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	4000	0.27	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)	4.28	10.67	-42.5	1	4	1	38	408.934	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	10.27	-12.15	0	4	0	36	407.926	2	↓ MOL2 SDF SMILES Flexibase

7922708

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Otava (Virtual)
- 5782909

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	7300	0.34	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)	1.88	7.67	-39.81	1	4	1	38	302.785	2	↓ MOL2 SDF SMILES Flexibase

67613084

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	8500	0.32	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	7.94	-11.41	0	5	0	49	316.792	2	↓ MOL2 SDF SMILES Flexibase

135858

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	7100	0.34	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)	1.89	9.31	-9.75	0	5	0	49	302.765	2	↓ MOL2 SDF SMILES Flexibase

1398778

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38771812

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	5500	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)	3.73	-3.29	-11.8	0	4	0	36	357.866	2	↓ MOL2 SDF SMILES Flexibase

13693492

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Life Chemicals (Virtual)
- F5095-0054

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	6200	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)	1.55	8.14	-11.73	0	5	0	41	304.781	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	8.54	-36.75	1	5	1	43	305.789	2	↓ MOL2 SDF SMILES Flexibase

10668731

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	6900	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)	2.23	-2.91	-9.81	0	4	0	36	307.806	2	↓ MOL2 SDF SMILES Flexibase

474786

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	8700	0.32	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)	3.85	-1.68	-7.97	0	3	0	23	335.234	2	↓ MOL2 SDF SMILES Flexibase

4097343

Analogs

4097344
3830973
3830974
3830975

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Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.16	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.16	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.18	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	31	0.21	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	1010	0.17	Binding ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	370	0.18	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	2930	0.16	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	4210	0.15	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	400	0.18	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	1410	0.17	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	3740	0.16	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	980	0.17	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)	5.32	-1.71	-21.17	0	12	0	104	705.647	11	↓ MOL2 SDF SMILES Flexibase

4097344

Analogs

4097343

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Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.16	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.16	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.18	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	31	0.21	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	1010	0.17	Binding ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	370	0.18	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	2930	0.16	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	4210	0.15	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	400	0.18	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	1410	0.17	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	3740	0.16	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	980	0.17	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)	5.32	-1.71	-21.17	0	12	0	104	705.647	11	↓ MOL2 SDF SMILES Flexibase

15449187

Analogs

15449189

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Popular Name: Artenimol Artenimol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	56	0.51	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	6	0.58	Functional ≤ 10μM
Z50436-3-O	Filobasidiella Neoformans (cluster #3 Of 3), Other	Other	280	0.46	Functional ≤ 10μM
Z50442-2-O	Candida Albicans (cluster #2 Of 4), Other	Other	880	0.42	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other	Other	2900	0.39	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	750	0.43	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	850	0.42	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	540	0.44	Functional ≤ 10μM
Z80682-6-O	A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other	Other	630	0.43	Functional ≤ 10μM
Z81057-2-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other	Other	8910	0.35	Functional ≤ 10μM
Z81072-2-O	Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other	Other	650	0.43	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	460	0.44	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)	2.78	3.29	-6.48	1	5	0	57	284.352	0	↓ MOL2 SDF SMILES Flexibase

15449189

Analogs

15449187

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Popular Name: ARTENIMOL ARTENIMOL

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	56	0.51	Functional ≤ 10μM
Z50426-3-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other	Other	6	0.58	Functional ≤ 10μM
Z50436-3-O	Filobasidiella Neoformans (cluster #3 Of 3), Other	Other	280	0.46	Functional ≤ 10μM
Z50442-2-O	Candida Albicans (cluster #2 Of 4), Other	Other	880	0.42	Functional ≤ 10μM
Z80156-3-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 12), Other	Other	2900	0.39	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	750	0.43	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	850	0.42	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	540	0.44	Functional ≤ 10μM
Z80682-6-O	A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other	Other	630	0.43	Functional ≤ 10μM
Z81057-2-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 4), Other	Other	8910	0.35	Functional ≤ 10μM
Z81072-2-O	Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other	Other	650	0.43	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	460	0.44	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)	2.78	3.66	-6.09	1	5	0	57	284.352	0	↓ MOL2 SDF SMILES Flexibase

1532860

Analogs

5225107
13507232
13507234
33841554
1531391

Draw Identity 99% 90% 80% 70%

Popular Name: Farnesol Farnesol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-3-O	Candida Albicans (cluster #3 Of 4), Other	Other	1000	0.53	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)	5.05	7.82	-3.27	1	1	0	20	222.372	7	↓ MOL2 SDF SMILES Flexibase

3875454

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gliotoxin Gliotoxin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FNTA-1-E	Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.40	Binding ≤ 10μM
FNTB-1-E	Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	1100	0.40	Binding ≤ 10μM
ILVB-1-F	Acetolactate Synthase Catalytic Subunit, Mitochondrial (cluster #1 Of 1), Fungal	Fungi	200	0.45	Binding ≤ 10μM
Z50420-2-O	Trypanosoma Brucei Brucei (cluster #2 Of 7), Other	Other	10	0.53	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	3600	0.36	Functional ≤ 10μM
Z50442-2-O	Candida Albicans (cluster #2 Of 4), Other	Other	3100	0.37	Functional ≤ 10μM
Z50476-1-O	Tetrahymena Pyriformis (cluster #1 Of 1), Other	Other	380	0.43	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	3	0.57	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	150	0.45	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	2450	0.37	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 5), Other	Other	123	0.46	ADME/T ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 2), Other	Other	1000	0.40	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)	-0.47	1.87	-13.46	2	6	0	81	326.399	1	↓ MOL2 SDF SMILES Flexibase

9339815

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50442-4-O	Candida Albicans (cluster #4 Of 4), Other	Other	10000	0.54	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)	1.73	4.14	-39.38	0	4	-1	53	171.183	2	↓ MOL2 SDF SMILES Flexibase

3871082

Analogs

33822190

Draw Identity 99% 90% 80% 70%

Popular Name: ETYA ETYA

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102121-1-O	Trichophyton Mentagrophytes (cluster #1 Of 3), Other	Other	6700	0.33	Functional ≤ 10μM
Z50416-2-O	Aspergillus Fumigatus (cluster #2 Of 3), Other	Other	10000	0.32	Functional ≤ 10μM
Z50442-2-O	Candida Albicans (cluster #2 Of 4), Other	Other	8100	0.32	Functional ≤ 10μM
Z50444-2-O	Candida Parapsilosis (cluster #2 Of 2), Other	Other	5400	0.34	Functional ≤ 10μM
Z50452-2-O	Trichophyton Rubrum (cluster #2 Of 2), Other	Other	8400	0.32	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)	6.25	15.72	-49.54	0	2	-1	40	295.402	6	↓ MOL2 SDF SMILES Flexibase

643138

Analogs

643143
643153
3872994

Draw Identity 99% 90% 80% 70%

Popular Name: Ketoconazole Ketoconazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
C11B1-1-E	Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	224	0.26	Binding ≤ 10μM
C11B2-2-E	Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	81	0.28	Binding ≤ 10μM
CP11A-2-E	Cytochrome P450 11A1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5400	0.20	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6000	0.20	Binding ≤ 10μM
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.24	Binding ≤ 10μM
CP21A-1-E	Cytochrome P450 21 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9010	0.20	Binding ≤ 10μM
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	520	0.24	Binding ≤ 10μM
CP3A4-1-E	Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	57	0.28	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	65	0.28	Binding ≤ 10μM
CP7A1-1-E	Cytochrome P450 7A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.22	Binding ≤ 10μM
GNRHR-1-E	Gonadotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	811	0.24	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5720	0.20	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1200	0.23	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2780	0.22	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.21	Functional ≤ 10μM
CP24A-1-E	Cytochrome P450 24A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	520	0.24	ADME/T ≤ 10μM
CP2A2-1-E	Cytochrome P450 2A2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	543	0.24	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	786	0.24	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	200	0.26	Functional ≤ 10μM
Z50274-1-O	Aspergillus Flavus (cluster #1 Of 2), Other	Other	2800	0.22	Functional ≤ 10μM
Z50275-1-O	Aspergillus Niger (cluster #1 Of 2), Other	Other	6000	0.20	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	400	0.25	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	3200	0.21	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.20	Functional ≤ 10μM
Z50436-1-O	Filobasidiella Neoformans (cluster #1 Of 3), Other	Other	20	0.30	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.25	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	700	0.24	Functional ≤ 10μM
Z50444-1-O	Candida Parapsilosis (cluster #1 Of 2), Other	Other	40	0.29	Functional ≤ 10μM
Z50446-1-O	Candida Tropicalis (cluster #1 Of 2), Other	Other	40	0.29	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	20	0.30	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	2000	0.22	Functional ≤ 10μM
Z50466-4-O	Trypanosoma Cruzi (cluster #4 Of 8), Other	Other	9800	0.19	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	37	0.29	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)	3.77	12.55	-49.34	1	8	1	70	532.448	7	↓ MOL2 SDF SMILES Flexibase

1530981

Analogs

4467397

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ERG1-1-E	Squalene Monooxygenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.33	Binding ≤ 10μM
Z102121-3-O	Trichophyton Mentagrophytes (cluster #3 Of 3), Other	Other	60	0.46	Functional ≤ 10μM
Z50046-2-O	Trichophyton Quinckeanum (cluster #2 Of 2), Other	Other	10	0.51	Functional ≤ 10μM
Z50274-2-O	Aspergillus Flavus (cluster #2 Of 2), Other	Other	300	0.42	Functional ≤ 10μM
Z50275-2-O	Aspergillus Niger (cluster #2 Of 2), Other	Other	700	0.39	Functional ≤ 10μM
Z50409-2-O	Kluyveromyces Marxianus (cluster #2 Of 2), Other	Other	6330	0.33	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1100	0.38	Functional ≤ 10μM
Z50436-1-O	Filobasidiella Neoformans (cluster #1 Of 3), Other	Other	500	0.40	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	5300	0.34	Functional ≤ 10μM
Z50444-1-O	Candida Parapsilosis (cluster #1 Of 2), Other	Other	400	0.41	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	70	0.46	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)	5.72	14.12	-41.75	1	1	1	4	292.446	4	↓ MOL2 SDF SMILES Flexibase

1758

Analogs

2014826

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
IMDH1-1-E	Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	55	0.44	Binding ≤ 10μM
IMDH2-1-E	Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.50	Binding ≤ 10μM
Z101767-1-O	Dengue Virus 2 (cluster #1 Of 1), Other	Other	5700	0.32	Functional ≤ 10μM
Z50442-2-O	Candida Albicans (cluster #2 Of 4), Other	Other	8000	0.31	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	58	0.44	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	1000	0.37	Functional ≤ 10μM
Z50599-1-O	Cowpox Virus (cluster #1 Of 1), Other	Other	3200	0.33	Functional ≤ 10μM
Z50641-2-O	West Nile Virus (cluster #2 Of 2), Other	Other	80	0.43	Functional ≤ 10μM
Z50678-1-O	Respiratory Syncytial Virus (cluster #1 Of 2), Other	Other	600	0.38	Functional ≤ 10μM
Z80040-1-O	BHK-21 (Kidney Cells) (cluster #1 Of 1), Other	Other	40	0.45	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	900	0.37	Functional ≤ 10μM
Z80186-6-O	K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other	Other	80	0.43	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	200	0.41	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	500	0.38	Functional ≤ 10μM
Z80401-1-O	PSN1 (cluster #1 Of 2), Other	Other	700	0.37	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	80	0.43	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	400	0.39	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	900	0.37	Functional ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	99	0.43	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	128	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)	2.63	7.03	-53.53	1	6	-1	96	319.333	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	7.8	-109.76	0	6	-2	99	318.325	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	5.05	-14.55	2	6	0	93	320.341	6	↓ MOL2 SDF SMILES Flexibase

607971

Analogs

643055
896740
3872945
3944782
596881

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	5	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	243	0.37	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM
GRM6-2-E	Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6500	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	851	0.34	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	400	0.36	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	2	0.49	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	790	0.34	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	1400	0.33	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	30	0.42	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1900	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.37	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	120	0.39	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	330	0.36	Functional ≤ 10μM
Z50459-2-O	Leishmania Donovani (cluster #2 Of 8), Other	Other	6000	0.29	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)	5.72	14.15	-35.65	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.63	-6.4	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

896740

Analogs

3944782
596881

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	5	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	243	0.37	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.36	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM
GRM6-2-E	Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic	Eukaryotes	6500	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3500	0.31	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7800	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	851	0.34	ADME/T ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	400	0.36	Functional ≤ 10μM
Z50038-1-O	Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other	Other	2	0.49	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	790	0.34	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	1400	0.33	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	30	0.42	Functional ≤ 10μM
Z50416-1-O	Aspergillus Fumigatus (cluster #1 Of 3), Other	Other	1900	0.32	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	300	0.37	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	120	0.39	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	330	0.36	Functional ≤ 10μM
Z50459-2-O	Leishmania Donovani (cluster #2 Of 8), Other	Other	6000	0.29	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)	5.72	13.6	-35.01	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.09	-6.46	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z50442
anotation.type = B10
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 'Z50442' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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