ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

5781618

Analogs

5781620
5781628
5781634
5781635
17248669

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.09	-3.49	-14.79	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781620

Analogs

5781628
5781629
5781634
5781635
5781650

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.53	0.46	-14.64	1	9	0	116	386.376	10	↓ MOL2 SDF SMILES Flexibase

5781623

Analogs

5781632
5781639
5781653
5781657
5781668

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.54	1.04	-14.3	1	9	0	116	404.366	10	↓ MOL2 SDF SMILES Flexibase

5781634

Analogs

5781635
17248669
34591635
34591637
34591640

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.09	-3.19	-13.34	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781635

Analogs

5781650
5781652
5781664
5781666
17248669

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.53	0.57	-13.98	1	9	0	116	386.376	10	↓ MOL2 SDF SMILES Flexibase

5781637

Analogs

5781610

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-2.26	-14.42	2	8	0	110	334.275	6	↓ MOL2 SDF SMILES Flexibase

5781639

Analogs

5781653
5781657
5781668
5781613
5781623

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.54	1.04	-15.41	1	9	0	116	404.366	10	↓ MOL2 SDF SMILES Flexibase

5781650

Analogs

5781652
5781664
5781666
17248669
5781620

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.09	-3.38	-13.82	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781652

Analogs

5781664
5781666
17248669
34635271
5781650

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.09	-2.31	-18.75	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781657

Analogs

5781668
5781613
5781623

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-1.41	-20.78	2	8	0	110	334.275	6	↓ MOL2 SDF SMILES Flexibase

5781664

Analogs

5781666
17248669
34635271
5781650
5781652

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.09	-3.43	-13.34	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

5781666

Analogs

17248669
5781609
5781620

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.09	-3.17	-12.06	2	8	0	110	316.285	6	↓ MOL2 SDF SMILES Flexibase

33815307

Analogs

33815308
49110673
49110675
27768087
28707694

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.64	-6.62	-19.83	5	9	0	145	414.152	4	↓ MOL2 SDF SMILES Flexibase

33815308

Analogs

49110673
49110675
33815307
27768087

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.64	-6.62	-19.97	5	9	0	145	414.152	4	↓ MOL2 SDF SMILES Flexibase

33815311

Analogs

33815312
49017099
49017103
28707696
28707698

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.89	-4.37	-19.58	4	9	0	134	428.179	5	↓ MOL2 SDF SMILES Flexibase

33815312

Analogs

49017099
49017103
33815311
28707696

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.89	-4.34	-19.5	4	9	0	134	428.179	5	↓ MOL2 SDF SMILES Flexibase

33815348

Analogs

33815349
40374252

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	2.23	-54.27	2	11	-1	160	439.765	10	↓ MOL2 SDF SMILES Flexibase

33815349

Analogs

40374252
33815348

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	2.22	-54.97	2	11	-1	160	439.765	10	↓ MOL2 SDF SMILES Flexibase

33815356

Analogs

33815357
40374890

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.60	0.44	-51.51	2	11	-1	160	411.711	8	↓ MOL2 SDF SMILES Flexibase

33815357

Analogs

40374890
33815356

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.60	0.39	-54.97	2	11	-1	160	411.711	8	↓ MOL2 SDF SMILES Flexibase

33815358

Analogs

33815359
40374752

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.22	1.48	-49.18	2	11	-1	160	425.738	9	↓ MOL2 SDF SMILES Flexibase

33815359

Analogs

40374752
33815358

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.22	1.3	-55.76	2	11	-1	160	425.738	9	↓ MOL2 SDF SMILES Flexibase

33815990

Analogs

40554782
40554784
40554786
1842577
5765075

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.30	1.51	-16.46	2	6	0	84	351.584	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	-0.29	-50.01	1	6	-1	87	350.576	3	↓ MOL2 SDF SMILES Flexibase

33816396

Analogs

33816393
33816394

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	3280	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	3280	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)	-3.88	-0.91	-374.1	2	16	-4	255	502.158	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.88	-2.07	-238.27	3	16	-3	253	503.166	8	↓ MOL2 SDF SMILES Flexibase

35636069

Analogs

8585026

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-3.76	-4.62	-261.56	3	14	-3	226	401.137	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.76	-5.78	-142.15	4	14	-2	224	402.145	6	↓ MOL2 SDF SMILES Flexibase

17142861

Analogs

6524816

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.80	-3.69	-21.01	2	9	0	134	253.218	3	↓ MOL2 SDF SMILES Flexibase

36124505

Analogs

26154932

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	2700	0.39	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)	-2.11	-2.13	-129.37	2	10	-2	157	306.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.11	-3.27	-43.28	3	10	-1	154	307.175	3	↓ MOL2 SDF SMILES Flexibase

36124508

Analogs

26154932

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	2700	0.39	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)	-2.11	-1.51	-144.29	2	10	-2	157	306.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.11	-2.66	-55.26	3	10	-1	154	307.175	3	↓ MOL2 SDF SMILES Flexibase

36124510

Analogs

26154932

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	2700	0.39	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)	-2.11	-2.86	-127.26	2	10	-2	157	306.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.11	-4.01	-41.97	3	10	-1	154	307.175	3	↓ MOL2 SDF SMILES Flexibase

36124513

Analogs

26154932

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	2700	0.39	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)	-2.11	-2.21	-148.7	2	10	-2	157	306.167	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.11	-3.36	-59.9	3	10	-1	154	307.175	3	↓ MOL2 SDF SMILES Flexibase

11990270

Analogs

11990271
4367689

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.64	-3.14	-16.35	2	10	0	137	328.277	6	↓ MOL2 SDF SMILES Flexibase

11990271

Analogs

11990270

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-1.64	-3.37	-18.2	2	10	0	137	328.277	6	↓ MOL2 SDF SMILES Flexibase

36144070

Analogs

36144073
36144075
36144078
36144080
36144082

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6800	0.23	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)	3.76	5.48	-13.56	3	9	0	131	503.39	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	2.85	-50.64	2	9	-1	134	502.382	13	↓ MOL2 SDF SMILES Flexibase

36144073

Analogs

36144075
36144078
36144080
36144082
36144084

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6800	0.23	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)	3.76	3.99	-15.52	3	9	0	131	503.39	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	1.35	-56.62	2	9	-1	134	502.382	13	↓ MOL2 SDF SMILES Flexibase

36144075

Analogs

36144078
36144080
36144082
36144084
36144086

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6800	0.23	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)	3.76	4.03	-15.31	3	9	0	131	503.39	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	1.39	-52.58	2	9	-1	134	502.382	13	↓ MOL2 SDF SMILES Flexibase

36144078

Analogs

36144080
36144082
36144084
36144086
36144088

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6800	0.23	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)	3.76	5.42	-13.48	3	9	0	131	503.39	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	2.78	-51.71	2	9	-1	134	502.382	13	↓ MOL2 SDF SMILES Flexibase

36144080

Analogs

36144082
36144084
36144086
36144088
36144089

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6300	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)	2.75	3.93	-13.6	3	9	0	131	475.336	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	1.3	-50.68	2	9	-1	134	474.328	11	↓ MOL2 SDF SMILES Flexibase

36144082

Analogs

36144084
36144086
36144088
36144089
36144070

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6300	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)	2.75	2.43	-15.59	3	9	0	131	475.336	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	-0.21	-56.59	2	9	-1	134	474.328	11	↓ MOL2 SDF SMILES Flexibase

36144084

Analogs

36144086
36144088
36144089
36144070

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6300	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)	2.75	2.47	-15.36	3	9	0	131	475.336	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	-0.17	-52.66	2	9	-1	134	474.328	11	↓ MOL2 SDF SMILES Flexibase

36144086

Analogs

36144088
36144089
36144070

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6300	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)	2.75	3.86	-13.55	3	9	0	131	475.336	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	1.22	-51.75	2	9	-1	134	474.328	11	↓ MOL2 SDF SMILES Flexibase

36144088

Analogs

36144089
36144070

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6300	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6300	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)	2.75	3.62	-18.12	3	9	0	131	475.336	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	0.97	-53.59	2	9	-1	134	474.328	11	↓ MOL2 SDF SMILES Flexibase

36144089

Analogs

36144070

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM-1-E	Thymidine Kinase, Mitochondrial (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KITM_HUMAN	O00142	Thymidine Kinase, Mitochondrial, Human	6800	0.23	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)	3.76	5.19	-18.11	3	9	0	131	503.39	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	2.53	-53.54	2	9	-1	134	502.382	13	↓ MOL2 SDF SMILES Flexibase

36152060

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	2400	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	10000	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)	-4.28	-3.69	-376.9	3	16	-4	258	463.125	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.28	-4.85	-244.57	4	16	-3	255	464.133	7	↓ MOL2 SDF SMILES Flexibase

36152073

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	87	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	100	0.33	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	100	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)	-2.99	-5.46	-248.47	3	18	-3	285	489.147	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.99	-4.35	-387.9	2	18	-4	288	488.139	8	↓ MOL2 SDF SMILES Flexibase

36152079

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	4	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	130	0.32	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	130	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)	-2.79	-2.39	-381.11	1	18	-4	285	489.123	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.79	-3.55	-241.1	2	18	-3	282	490.131	8	↓ MOL2 SDF SMILES Flexibase

36152106

Analogs

36152111
13517245

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOG1-1-E	DNA Polymerase Gamma Subunit 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.27	Binding ≤ 10μM
DPOLB-1-E	DNA Polymerase Beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.28	Binding ≤ 10μM
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	70	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	70	0.36	Binding ≤ 1μM
DPOLB_HUMAN	P06746	DNA Polymerase Beta, Human	3000	0.28	Binding ≤ 10μM
DPOG1_HUMAN	P54098	DNA Polymerase Gamma Subunit 1, Human	3500	0.27	Binding ≤ 10μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	70	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)	-3.88	-0.09	-356.8	1	15	-4	235	466.1	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.88	-1.25	-221.17	2	15	-3	232	467.108	8	↓ MOL2 SDF SMILES Flexibase

36152111

Analogs

36152106
13517245

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPOG1-1-E	DNA Polymerase Gamma Subunit 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.27	Binding ≤ 10μM
DPOLB-1-E	DNA Polymerase Beta (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.28	Binding ≤ 10μM
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	70	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	70	0.36	Binding ≤ 1μM
DPOLB_HUMAN	P06746	DNA Polymerase Beta, Human	3000	0.28	Binding ≤ 10μM
DPOG1_HUMAN	P54098	DNA Polymerase Gamma Subunit 1, Human	3500	0.27	Binding ≤ 10μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	70	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)	-3.88	0.85	-368.88	1	15	-4	235	466.1	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-3.88	-0.31	-231.87	2	15	-3	232	467.108	8	↓ MOL2 SDF SMILES Flexibase

36152211

Analogs

36152219
36152225
36152231

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	34	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	34	0.36	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	34	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)	-2.70	-6.15	-234.77	2	16	-3	264	472.16	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.70	-5.05	-394.49	1	16	-4	267	471.152	7	↓ MOL2 SDF SMILES Flexibase

36152219

Analogs

36152225
36152231
36152211

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	34	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	34	0.36	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	34	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)	-2.70	-5.31	-239.08	2	16	-3	264	472.16	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.70	-4.21	-396.2	1	16	-4	267	471.152	7	↓ MOL2 SDF SMILES Flexibase

36152225

Analogs

36152231
36152211

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	34	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	34	0.36	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	34	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)	-2.70	-6.5	-223.24	2	16	-3	264	472.16	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.70	-5.39	-380.93	1	16	-4	267	471.152	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3001
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 = 3001 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3001&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": "3001"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations