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)	-2.90	1.31	-210.88	2	8	-3	161	205.098	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.90	-0.67	-125.69	3	8	-2	158	206.106	5	↓ MOL2 SDF SMILES Flexibase

13781097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008063 DNC008063

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Vendors

Chembo Pharma
- KB-145947

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACLY-1-E	ATP-citrate Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.31	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)	3.52	8.05	-134.91	2	6	-2	121	405.274	12	↓ MOL2 SDF SMILES Flexibase

28951410

Analogs

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Popular Name: BMS30314 BMS30314

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Vendors

AsisChem
- ASIS-0093
Excenen
- EX-A119

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACACA-1-E	Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.27	Binding ≤ 10μM
ACLY-1-E	ATP-citrate Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	0.36	Binding ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	8000	0.26	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)	5.48	6.78	-42.74	1	5	-1	78	423.297	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.48	5.94	-50.11	1	5	-1	78	423.297	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	5.14	-12.04	2	5	0	76	424.305	5	↓ MOL2 SDF SMILES Flexibase

1656421

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACLY-1-E	ATP-citrate Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	150	0.68	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)	-2.90	0.91	-214.76	2	8	-3	161	205.098	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.90	-1.06	-128.27	3	8	-2	158	206.106	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = ACLY-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'ACLY-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=ACLY-1-E&target.type=B10&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', {
        "target.name": "ACLY-1-E",        
        "target.type": "B10"        

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