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

48452992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-bromo-4-fluoro-phenyl)-3-(dicyclopropylmethyl)urea 1-(2-bromo-4-fluoro-phenyl)-3-(d…

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)	4.07	7.86	-4.75	2	3	0	41	327.197	4	↓ MOL2 SDF SMILES Flexibase

62824809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dicyclopropylmethylcarbamoylamino)-5-iodo-benzoic 2-(dicyclopropylmethylcarbamoyla…

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)	4.28	9.01	-42.15	2	5	-1	81	399.208	5	↓ MOL2 SDF SMILES Flexibase

62827278

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-(dicyclopropylmethylcarbamoylamino)benzoic 3-bromo-2-(dicyclopropylmethylca…

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)	3.98	8.07	-46.37	2	5	-1	81	352.208	5	↓ MOL2 SDF SMILES Flexibase

63009448

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dicyclopropylmethylcarbamoylamino)-3-fluoro-benzoic 4-(dicyclopropylmethylcarbamoyla…

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)	3.17	7.7	-48.3	2	5	-1	81	291.302	5	↓ MOL2 SDF SMILES Flexibase

64543574

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[3-(isopropoxymethyl)phenyl]urea 1-(dicyclopropylmethyl)-3-[3-(is…

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)	3.84	8.47	-9.21	2	4	0	50	302.418	7	↓ MOL2 SDF SMILES Flexibase

66954468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1S)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-3-(dicyclopropylmethyl)urea 1-[2-[(1S)-2-cyano-1-methyl-ethy…

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)	3.38	9.65	-13.84	2	4	0	65	329.469	7	↓ MOL2 SDF SMILES Flexibase

66954469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(1R)-2-cyano-1-methyl-ethyl]sulfanylphenyl]-3-(dicyclopropylmethyl)urea 1-[2-[(1R)-2-cyano-1-methyl-ethy…

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)	3.38	9.68	-14.88	2	4	0	65	329.469	7	↓ MOL2 SDF SMILES Flexibase

49238060

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-aminophenyl)-3-(dicyclopropylmethyl)urea 1-(3-aminophenyl)-3-(dicycloprop…

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)	2.22	4.89	-8.16	4	4	0	67	245.326	4	↓ MOL2 SDF SMILES Flexibase

49238062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-aminophenyl)-3-(dicyclopropylmethyl)urea 1-(4-aminophenyl)-3-(dicycloprop…

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)	2.25	4.89	-8.37	4	4	0	67	245.326	4	↓ MOL2 SDF SMILES Flexibase

49238285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(aminomethyl)phenyl]-3-(dicyclopropylmethyl)urea 1-[4-(aminomethyl)phenyl]-3-(dic…

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)	2.36	5.06	-48.63	5	4	1	69	260.361	5	↓ MOL2 SDF SMILES Flexibase

49238287

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(aminomethyl)phenyl]-3-(dicyclopropylmethyl)urea 1-[3-(aminomethyl)phenyl]-3-(dic…

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)	2.33	4.71	-52.26	5	4	1	69	260.361	5	↓ MOL2 SDF SMILES Flexibase

49238688

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(dicyclopropylmethylcarbamoylamino)benzoic 5-chloro-2-(dicyclopropylmethylc…

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)	3.87	8.43	-42.08	2	5	-1	81	307.757	5	↓ MOL2 SDF SMILES Flexibase

49238692

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(dicyclopropylmethylcarbamoylamino)-2-hydroxy-benzoic 5-(dicyclopropylmethylcarbamoyla…

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)	3.08	5.63	-51.41	3	6	-1	101	289.311	5	↓ MOL2 SDF SMILES Flexibase

49238694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(dicyclopropylmethylcarbamoylamino)benzoic 3-(dicyclopropylmethylcarbamoyla…

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)	3.06	7.59	-64.15	2	5	-1	81	273.312	5	↓ MOL2 SDF SMILES Flexibase

49238696

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(dicyclopropylmethylcarbamoylamino)phenyl]acetic 2-[4-(dicyclopropylmethylcarbamo…

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)	2.60	8.02	-51.31	2	5	-1	81	287.339	6	↓ MOL2 SDF SMILES Flexibase

49238704

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[dicyclopropylmethylcarbamoyl(methyl)amino]benzoic 2-[dicyclopropylmethylcarbamoyl(…

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)	3.46	10.07	-59.08	1	5	-1	72	287.339	5	↓ MOL2 SDF SMILES Flexibase

49238714

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dicyclopropylmethylcarbamoylamino)-3-methyl-benzoic 2-(dicyclopropylmethylcarbamoyla…

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)	2.68	8	-50.89	2	5	-1	81	287.339	5	↓ MOL2 SDF SMILES Flexibase

49238720

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dicyclopropylmethylcarbamoylamino)-3-methyl-benzoic 4-(dicyclopropylmethylcarbamoyla…

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)	3.46	8.48	-55.65	2	5	-1	81	287.339	5	↓ MOL2 SDF SMILES Flexibase

49238731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(dicyclopropylmethylcarbamoylamino)-4-methyl-benzoic 3-(dicyclopropylmethylcarbamoyla…

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)	3.46	8.51	-65.24	2	5	-1	81	287.339	5	↓ MOL2 SDF SMILES Flexibase

49238745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(dicyclopropylmethylcarbamoylamino)benzoic 4-chloro-2-(dicyclopropylmethylc…

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)	3.87	8.14	-42.73	2	5	-1	81	307.757	5	↓ MOL2 SDF SMILES Flexibase

49238765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dicyclopropylmethylcarbamoylamino)-2-hydroxy-benzoic 4-(dicyclopropylmethylcarbamoyla…

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)	3.08	5.63	-55.85	3	6	-1	101	289.311	5	↓ MOL2 SDF SMILES Flexibase

49238767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dicyclopropylmethylcarbamoylamino)benzoic 2-(dicyclopropylmethylcarbamoyla…

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)	3.22	7.92	-46.33	2	5	-1	81	273.312	5	↓ MOL2 SDF SMILES Flexibase

49238769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dicyclopropylmethylcarbamoylamino)benzoic 4-(dicyclopropylmethylcarbamoyla…

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)	3.08	7.2	-55.14	2	5	-1	81	273.312	5	↓ MOL2 SDF SMILES Flexibase

49238773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dicyclopropylmethylcarbamoylamino)-4-fluoro-benzoic 2-(dicyclopropylmethylcarbamoyla…

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)	3.36	7.69	-42.42	2	5	-1	81	291.302	5	↓ MOL2 SDF SMILES Flexibase

49238775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dicyclopropylmethylcarbamoylamino)-6-fluoro-benzoic 2-(dicyclopropylmethylcarbamoyla…

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)	2.81	7.96	-48.3	2	5	-1	81	291.302	5	↓ MOL2 SDF SMILES Flexibase

49238787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-3-(dicyclopropylmethylcarbamoylamino)benzoic 4-chloro-3-(dicyclopropylmethylc…

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)	3.69	8.21	-56.08	2	5	-1	81	307.757	5	↓ MOL2 SDF SMILES Flexibase

49238793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dicyclopropylmethylcarbamoylamino)-5-fluoro-benzoic 2-(dicyclopropylmethylcarbamoyla…

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)	3.36	7.99	-41.97	2	5	-1	81	291.302	5	↓ MOL2 SDF SMILES Flexibase

49238795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dicyclopropylmethylcarbamoylamino)-5-methyl-benzoic 2-(dicyclopropylmethylcarbamoyla…

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)	3.64	8.59	-46.99	2	5	-1	81	287.339	5	↓ MOL2 SDF SMILES Flexibase

49238854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[N-(dicyclopropylmethylcarbamoyl)anilino]acetic 2-[N-(dicyclopropylmethylcarbamo…

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)	1.75	9.78	-49.83	1	5	-1	72	287.339	6	↓ MOL2 SDF SMILES Flexibase

49238859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(dicyclopropylmethylcarbamoylamino)-4-fluoro-benzoic 3-(dicyclopropylmethylcarbamoyla…

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)	3.18	7.72	-55.38	2	5	-1	81	291.302	5	↓ MOL2 SDF SMILES Flexibase

49238860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dicyclopropylmethylcarbamoylamino)-3-hydroxy-benzoic 4-(dicyclopropylmethylcarbamoyla…

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)	2.79	4.86	-52.74	3	6	-1	101	289.311	5	↓ MOL2 SDF SMILES Flexibase

49238865

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(dicyclopropylmethylcarbamoylamino)-2-fluoro-benzoic 5-(dicyclopropylmethylcarbamoyla…

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)	2.84	7.13	-51.58	2	5	-1	81	291.302	5	↓ MOL2 SDF SMILES Flexibase

49238871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(dicyclopropylmethylcarbamoylamino)benzoic 2-chloro-5-(dicyclopropylmethylc…

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)	3.35	7.98	-62.09	2	5	-1	81	307.757	5	↓ MOL2 SDF SMILES Flexibase

49238874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-2-(dicyclopropylmethylcarbamoylamino)benzoic 4-bromo-2-(dicyclopropylmethylca…

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)	4.00	8.24	-42.63	2	5	-1	81	352.208	5	↓ MOL2 SDF SMILES Flexibase

49238915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-(dicyclopropylmethylcarbamoylamino)benzoic 2-chloro-4-(dicyclopropylmethylc…

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)	3.35	7.97	-51.97	2	5	-1	81	307.757	5	↓ MOL2 SDF SMILES Flexibase

49238917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dicyclopropylmethylcarbamoylamino)-5-hydroxy-benzoic 2-(dicyclopropylmethylcarbamoyla…

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)	2.71	4.61	-46.07	3	6	-1	101	289.311	5	↓ MOL2 SDF SMILES Flexibase

49239740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[3-[(1S)-1-hydroxyethyl]phenyl]urea 1-(dicyclopropylmethyl)-3-[3-[(1…

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)	2.71	5.2	-8.9	3	4	0	61	274.364	5	↓ MOL2 SDF SMILES Flexibase

49239742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[3-[(1R)-1-hydroxyethyl]phenyl]urea 1-(dicyclopropylmethyl)-3-[3-[(1…

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)	2.71	5.18	-9.52	3	4	0	61	274.364	5	↓ MOL2 SDF SMILES Flexibase

49239744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[4-[(1S)-1-hydroxyethyl]phenyl]urea 1-(dicyclopropylmethyl)-3-[4-[(1…

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)	2.74	5.2	-10.69	3	4	0	61	274.364	5	↓ MOL2 SDF SMILES Flexibase

49239746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[4-[(1R)-1-hydroxyethyl]phenyl]urea 1-(dicyclopropylmethyl)-3-[4-[(1…

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)	2.74	5.17	-10.38	3	4	0	61	274.364	5	↓ MOL2 SDF SMILES Flexibase

49239781

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1S)-1-aminoethyl]phenyl]-3-(dicyclopropylmethyl)urea 1-[3-[(1S)-1-aminoethyl]phenyl]-…

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)	1.01	5.78	-44.14	5	4	1	69	274.388	5	↓ MOL2 SDF SMILES Flexibase

49239783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1R)-1-aminoethyl]phenyl]-3-(dicyclopropylmethyl)urea 1-[3-[(1R)-1-aminoethyl]phenyl]-…

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)	1.01	5.78	-42.58	5	4	1	69	274.388	5	↓ MOL2 SDF SMILES Flexibase

49239785

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1S)-1-aminoethyl]phenyl]-3-(dicyclopropylmethyl)urea 1-[4-[(1S)-1-aminoethyl]phenyl]-…

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)	1.04	5.78	-44.96	5	4	1	69	274.388	5	↓ MOL2 SDF SMILES Flexibase

49239787

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R)-1-aminoethyl]phenyl]-3-(dicyclopropylmethyl)urea 1-[4-[(1R)-1-aminoethyl]phenyl]-…

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)	1.04	5.77	-46.1	5	4	1	69	274.388	5	↓ MOL2 SDF SMILES Flexibase

49239789

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[3-[(1S)-1-(methylamino)ethyl]phenyl]urea 1-(dicyclopropylmethyl)-3-[3-[(1…

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)	3.27	7.55	-39.06	4	4	1	58	288.415	6	↓ MOL2 SDF SMILES Flexibase

49239791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[3-[(1R)-1-(methylamino)ethyl]phenyl]urea 1-(dicyclopropylmethyl)-3-[3-[(1…

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)	3.27	7.56	-37.54	4	4	1	58	288.415	6	↓ MOL2 SDF SMILES Flexibase

49239793

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[4-[(1S)-1-(methylamino)ethyl]phenyl]urea 1-(dicyclopropylmethyl)-3-[4-[(1…

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)	3.29	7.2	-41.48	4	4	1	58	288.415	6	↓ MOL2 SDF SMILES Flexibase

49239795

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-[4-[(1R)-1-(methylamino)ethyl]phenyl]urea 1-(dicyclopropylmethyl)-3-[4-[(1…

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)	3.29	7.21	-40.49	4	4	1	58	288.415	6	↓ MOL2 SDF SMILES Flexibase

49253925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(dicyclopropylmethyl)-3-(2,5-dimethylphenyl)urea 1-(dicyclopropylmethyl)-3-(2,5-d…

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)	4.00	8.56	-7.78	2	3	0	41	258.365	4	↓ MOL2 SDF SMILES Flexibase

49254936

Analogs

25511685
25511686

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,5-dichlorophenyl)-3-(dicyclopropylmethyl)urea 1-(3,5-dichlorophenyl)-3-(dicycl…

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)	4.46	8.05	-6.7	2	3	0	41	299.201	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20482
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 = 20482 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20482&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": "20482"        

    });
</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