ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

64539413

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.34	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4500	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.38	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.38	Binding ≤ 10μM
NR1I2_HUMAN	O75469	Pregnane X Receptor, Human	4500	0.20	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)	5.75	10.3	-15.76	1	4	0	50	531.468	6	↓ MOL2 SDF SMILES Flexibase

64540168

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	47	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	1.5	0.33	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	1.5	0.33	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)	5.26	10.98	-61.07	3	4	1	57	531.492	6	↓ MOL2 SDF SMILES Flexibase

64540265

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.66	0.35	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.66	0.35	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)	5.26	11	-61.21	3	4	1	57	531.492	6	↓ MOL2 SDF SMILES Flexibase

64548342

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.37	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.37	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)	6.20	10.92	-13.12	1	4	0	50	545.495	6	↓ MOL2 SDF SMILES Flexibase

64548599

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.38	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.38	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)	5.75	10.3	-13.41	1	4	0	50	531.468	6	↓ MOL2 SDF SMILES Flexibase

64548739

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.32	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	8400	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.37	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.37	Binding ≤ 10μM
NR1I2_HUMAN	O75469	Pregnane X Receptor, Human	8400	0.19	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)	6.20	10.9	-14.94	1	4	0	50	545.495	6	↓ MOL2 SDF SMILES Flexibase

64549126

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.11	0.38	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.11	0.38	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)	5.26	10.92	-59.92	3	4	1	57	531.492	6	↓ MOL2 SDF SMILES Flexibase

64549377

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R-1-E	Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.38	Binding ≤ 1μM
NK1R_HUMAN	P25103	Neurokinin 1 Receptor, Human	0.1	0.38	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)	5.26	10.93	-54.98	3	4	1	57	531.492	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 366235
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 366235 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366235&filter.purchasability=annotated

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', {
        "ring.id": "366235"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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