ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36215437

Analogs

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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	71	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6	0.26	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	353	0.20	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	1000	0.19	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	70.8	0.22	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	6.41	0.25	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	70.8	0.22	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	6.41	0.25	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	353	0.20	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	1000	0.19	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)	0.26	2.6	-63.97	8	12	1	185	615.711	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	2.28	-19.82	7	12	0	183	614.703	6	↓ MOL2 SDF SMILES Flexibase

36215572

Analogs

36215575
36215578
36215581

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
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	253	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	25	0.25	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.24	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	115	0.23	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13.8	0.26	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	115	0.23	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13.8	0.26	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	81.4	0.24	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	14.1	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)	0.08	1.56	-56.2	9	12	1	193	581.694	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	1.26	-14.22	8	12	0	192	580.686	8	↓ MOL2 SDF SMILES Flexibase

36215575

Analogs

36215578
36215581
36215572

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
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	253	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	25	0.25	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.24	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	115	0.23	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13.8	0.26	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	115	0.23	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13.8	0.26	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	81.4	0.24	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	14.1	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)	0.08	1.19	-57.01	9	12	1	193	581.694	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	0.89	-16.5	8	12	0	192	580.686	8	↓ MOL2 SDF SMILES Flexibase

36215578

Analogs

36215581
36215572
36215575

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
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	253	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	25	0.25	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.24	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	115	0.23	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13.8	0.26	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	115	0.23	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13.8	0.26	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	81.4	0.24	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	14.1	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)	0.08	0.89	-61.04	9	12	1	193	581.694	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	0.6	-16.36	8	12	0	192	580.686	8	↓ MOL2 SDF SMILES Flexibase

36215581

Analogs

36215572
36215575

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
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	253	0.22	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	25	0.25	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.24	Functional ≤ 10μM
OPRM-1-E	Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	115	0.23	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13.8	0.26	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	115	0.23	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	13.8	0.26	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	81.4	0.24	Functional ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	14.1	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)	0.08	0.88	-66.82	9	12	1	193	581.694	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	0.57	-22.21	8	12	0	192	580.686	8	↓ MOL2 SDF SMILES Flexibase

13676511

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005915 DNC005915

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	412	0.27	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	412	0.27	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	133	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	132.9	0.29	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	411.5	0.27	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	411.5	0.27	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	132.9	0.29	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	411.5	0.27	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	411.5	0.27	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)	-4.59	-7.22	-83.63	11	15	0	261	471.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.59	-9.22	-50.26	12	15	1	258	472.479	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.66	-9.17	-50.13	12	15	1	260	472.479	6	↓ MOL2 SDF SMILES Flexibase

13676513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005916 DNC005916

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.25	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.25	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	713	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	712.7	0.26	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	712.7	0.26	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	1300	0.25	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	1300	0.25	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)	-4.59	-7.74	-77.86	11	15	0	261	471.471	7	↓ MOL2 SDF SMILES Flexibase

13676515

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005917 DNC005917

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	125	0.29	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	125	0.29	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	45	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	44.7	0.31	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	125.4	0.29	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	125.4	0.29	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	44.7	0.31	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	125.4	0.29	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	125.4	0.29	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)	-4.59	-5.76	-94.7	11	15	0	261	471.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.59	-7.74	-66.25	12	15	1	258	472.479	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.66	-7.69	-66.48	12	15	1	260	472.479	6	↓ MOL2 SDF SMILES Flexibase

13676516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005918 DNC005918

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	166	0.29	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	166	0.29	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	51	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	51.4	0.31	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	165.5	0.29	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	165.5	0.29	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	51.4	0.31	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	165.5	0.29	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	165.5	0.29	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)	-4.59	-5.74	-92.23	11	15	0	261	471.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.59	-7.72	-62.21	12	15	1	258	472.479	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.66	-7.67	-62.26	12	15	1	260	472.479	6	↓ MOL2 SDF SMILES Flexibase

13676518

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005919 DNC005919

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.35	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.35	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	7	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	7.2	0.36	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	13.1	0.34	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	13.1	0.34	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	7.2	0.36	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	13.1	0.34	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	13.1	0.34	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)	-3.89	-5.39	-83.97	10	14	0	240	455.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.89	-7.38	-50.76	11	14	1	238	456.48	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.02	-7.33	-50.71	11	14	1	240	456.48	6	↓ MOL2 SDF SMILES Flexibase

13676520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005920 DNC005920

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	6	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	5.6	0.36	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	4.56	0.36	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	4.56	0.36	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	5.6	0.36	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	4.56	0.36	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	4.56	0.36	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)	-3.89	-3.97	-93.26	10	14	0	240	455.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.89	-5.94	-63.61	11	14	1	238	456.48	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.02	-5.89	-63.85	11	14	1	240	456.48	6	↓ MOL2 SDF SMILES Flexibase

13676521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005921 DNC005921

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.33	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	30	0.33	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	36	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	35.6	0.33	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	29.6	0.33	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	29.6	0.33	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	35.6	0.33	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	29.6	0.33	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	29.6	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)	-3.89	-4.4	-80.11	10	14	0	240	455.472	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.89	-6.39	-51.92	11	14	1	238	456.48	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-4.02	-6.34	-51.79	11	14	1	240	456.48	6	↓ MOL2 SDF SMILES Flexibase

13676523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005922 DNC005922

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.37	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	8	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	7.7	0.37	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	6.56	0.37	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	6.56	0.37	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	7.7	0.37	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	6.56	0.37	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	6.56	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)	-2.98	-2.36	-80.9	9	13	0	220	439.473	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.98	-4.34	-47.72	10	13	1	217	440.481	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-3.10	-4.29	-47.7	10	13	1	220	440.481	6	↓ MOL2 SDF SMILES Flexibase

13676525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005923 DNC005923

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	5	0.37	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	4.6	0.38	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	3.43	0.38	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	3.43	0.38	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	4.6	0.38	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	3.43	0.38	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	3.43	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)	-2.98	-2.28	-84.28	9	13	0	220	439.473	7	↓ MOL2 SDF SMILES Flexibase

13676527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005924 DNC005924

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	2	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	0.26	0.43	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	1.12	0.40	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	1.12	0.40	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	0.26	0.43	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	1.12	0.40	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	1.12	0.40	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)	-2.98	1.21	-98.63	9	13	0	220	439.473	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.98	-0.77	-59.6	10	13	1	217	440.481	7	↓ MOL2 SDF SMILES Flexibase

13676529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005925 DNC005925

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ITAV-1-E	Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.34	Binding ≤ 10μM
ITB5-1-E	Integrin Beta-5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.34	Binding ≤ 10μM
Z104292-1-O	Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other	Other	10	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104292	Z104292	Integrin Alpha-V/beta-3	9.93	0.36	Binding ≤ 1μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	26	0.34	Binding ≤ 1μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	26	0.34	Binding ≤ 1μM
Z104292	Z104292	Integrin Alpha-V/beta-3	9.93	0.36	Binding ≤ 10μM
ITB5_HUMAN	P18084	Integrin Beta-5, Human	26	0.34	Binding ≤ 10μM
ITAV_HUMAN	P06756	Vitronectin Receptor Alpha, Human	26	0.34	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)	-2.98	-1.52	-91.76	9	13	0	220	439.473	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86695
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 = 86695 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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        "ring.id": "86695"        

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