ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.31	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	250	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)	4.32	12.42	-98.79	3	5	2	47	452.426	9	↓ MOL2 SDF SMILES Flexibase

52956356

Analogs

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Vendors

Chembo Pharma
- KB-81410

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	67	0.24	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)	5.92	13.81	-101.52	4	7	2	78	562.661	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	12.2	-37.03	3	7	1	77	561.653	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	11.82	-18.86	2	7	0	76	560.645	9	↓ MOL2 SDF SMILES Flexibase

34375693

Analogs

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Popular Name: osuran osuran

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Vendors

American Custom Chemicals Corp.
- CHM0293082
Chembo Pharma
- KB-81411

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	41	0.33	Binding ≤ 10μM
UTS2-1-E	Urotensin-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.38	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	320	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)	3.78	8.67	-83.18	5	6	2	80	420.557	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.02	-20.94	3	6	0	81	418.541	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.19	-89.57	5	6	2	84	420.557	5	↓ MOL2 SDF SMILES Flexibase

29043516

Analogs

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Vendors

Chembo Pharma
- KB-76898

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.26	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	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)	5.57	15.04	-46.06	1	4	1	28	461.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.57	12.2	-10.13	0	4	0	27	460.449	6	↓ MOL2 SDF SMILES Flexibase

29042667

Analogs

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Vendors

Chembo Pharma
- KB-76896

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.37	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.35	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.25	Functional ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.23	Functional ≤ 10μM
CP2D6-3-E	Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic	Eukaryotes	750	0.28	ADME/T ≤ 10μM
CP2D6-3-E	Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic	Eukaryotes	800	0.28	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1400	0.26	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1400	0.26	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)	5.57	15.05	-43.07	1	4	1	28	461.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.57	12.6	-12.35	0	4	0	27	460.449	6	↓ MOL2 SDF SMILES Flexibase

29043859

Analogs

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Vendors

Chembo Pharma
- KB-76900

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	16	0.35	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.25	Functional ≤ 10μM
CP2D6-3-E	Cytochrome P450 2D6 (cluster #3 Of 3), Eukaryotic	Eukaryotes	750	0.28	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	1400	0.26	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)	5.57	14.73	-27.78	1	4	1	28	461.457	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.57	13.88	-10.16	0	4	0	27	460.449	6	↓ MOL2 SDF SMILES Flexibase

607289

Analogs

3995703

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Popular Name: DNC004906 DNC004906

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	24	0.41	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	600	0.34	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	7	0.44	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	12	0.43	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	53	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	150	0.37	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.29	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	26	0.41	ADME/T ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	0	0.00	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	3	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)	4.77	13.65	-44.2	1	3	1	25	392.35	6	↓ MOL2 SDF SMILES Flexibase

3964104

Analogs

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Vendors

Chembo Pharma
- KB-74958

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	38	0.34	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.31	Binding ≤ 10μM
5HT1F-2-E	Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	7200	0.23	Binding ≤ 10μM
5HT2B-3-E	Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	140	0.31	Binding ≤ 10μM
5HT2C-3-E	Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	85	0.32	Binding ≤ 10μM
5HT6R-2-E	Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	4100	0.24	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.38	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.38	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2200	0.26	ADME/T ≤ 10μM
CP343-1-E	Cytochrome P450 3A43 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1900	0.26	ADME/T ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	100	0.32	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)	3.85	11.14	-110.9	4	5	2	59	529.306	6	↓ MOL2 SDF SMILES Flexibase

42834386

Analogs

42834388

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Vendors

Chembo Pharma
- KB-63846

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.28	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5000	0.18	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)	4.28	9.81	-24.5	1	9	0	97	608.526	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	12.33	-58.19	2	9	1	98	609.534	8	↓ MOL2 SDF SMILES Flexibase

42834388

Analogs

42834386

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Vendors

Chembo Pharma
- KB-63846

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.28	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5000	0.18	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)	4.28	10.51	-22.17	1	9	0	97	608.526	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	13.07	-64.28	2	9	1	98	609.534	8	↓ MOL2 SDF SMILES Flexibase

42881312

Analogs

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Popular Name: DNC010166 DNC010166

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Vendors

Chembo Pharma
- KB-75256

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.35	Binding ≤ 10μM
UTS2-1-E	Urotensin-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	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
Hi High (pH 8-9.5)	4.12	4.72	-39.47	0	7	-1	79	538.362	8	↓ MOL2 SDF SMILES Flexibase

43204087

Analogs

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Vendors

Chembo Pharma
- KB-78001

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.29	Binding ≤ 10μM
UR2R-1-E	Urotensin II Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	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)	3.69	11.35	-54.1	2	9	1	93	599.799	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	9.15	-16.11	1	9	0	91	598.791	12	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = UR2R-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 'UR2R-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=UR2R-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": "UR2R-1-E",        
        "target.type": "B10"        

    });
</script>