ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.31	1.01	-59	2	7	-1	107	192.158	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.77	2.36	-21.9	3	7	0	104	193.166	1	↓ MOL2 SDF SMILES Flexibase

13517187

Analogs

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Popular Name: Xanthine Xanthine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GUAD-1-E	Guanine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1960	0.73	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)	-1.09	-0.63	-11.05	3	6	0	94	152.113	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.63	-2.01	-33.4	2	6	-1	97	151.105	0	↓ MOL2 SDF SMILES Flexibase

3861263

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GUAD-1-E	Guanine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4440	0.83	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)	-1.21	-4.32	-12.45	5	5	0	99	126.119	1	↓ MOL2 SDF SMILES Flexibase

391789

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GUAD-1-E	Guanine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	5550	0.61	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)	-1.02	1.03	-10.98	2	6	0	84	166.14	0	↓ MOL2 SDF SMILES Flexibase

7486121

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GUAD-1-E	Guanine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1880	0.73	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)	0.04	1.37	-10.09	5	6	0	107	150.145	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.04	1.87	-30.99	6	6	1	108	151.153	0	↓ MOL2 SDF SMILES Flexibase

2041003

Analogs

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Popular Name: Uric acid Uric acid

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GUAD-1-E	Guanine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4340	0.63	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)	-0.99	-5.59	-30.42	3	7	-1	117	167.104	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.44	-3.48	-11.55	4	7	0	114	168.112	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = GUAD_HUMAN
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 'GUAD\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=GUAD_HUMAN&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": "GUAD_HUMAN"        

    });
</script>