Protein target profile
VK055_2684
ribosyldihydronicotinamide dehydrogenase (quinone)
Length
260
Pocket druggability
0.26
Metabolic reactions
5
Chokepoint
No
Direct ligand evidence
0
210 total records
Functional annotation
0 EC
0 GO
Target summary
Target candidate with partial support; inspect missing evidence before prioritizing.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Experimental structure available
At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone.
No isoenzyme backup detected
Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set.
Structure available
Experimental + ColabFold model
Ligand evidence via structure/bioactivity
60 structural and 100 bioactivity records.
Risks to review
Evidence coverage
Core evidence streams are available for this target.
Terms and data sources used on this page
PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.
AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.
ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.
pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.
FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.
Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.
PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.
ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.
ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.
LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.
Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.
DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.
Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.
EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.
KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.
Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.
Prioritization evidence
Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.
Off-target risk
- Human off-target
- Hit
- Human identity (%)
- 51.852 Lower values reduce human off-target concern.
- Human E-value
- 1.59e-10
- Gut microbiome similarity
- 0.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 44.681 Higher values support similarity to known essential genes.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 98.25 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
PDB experimental structureThe selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
FPocket
0.26
P2Rank
0.404
ColabFold model
Core conservation
Accessory gene
Gut microbiome
22 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Structure
Chemistry
ChEMBL
CHEMBL300056
ChEMBL
CHEMBL300728
ChEMBL
CHEMBL52559
ChEMBL
CHEMBL570570
ChEMBL
CHEMBL53622
ChEMBL
CHEMBL1770214
ChEMBL
CHEMBL571058
ChEMBL
CHEMBL569640
ChEMBL
CHEMBL300195
ChEMBL
CHEMBL569641
ChEMBL
CHEMBL570349
ChEMBL
CHEMBL1466
ChEMBL
CHEMBL33700
ChEMBL
CHEMBL571496
ChEMBL
CHEMBL457126
ChEMBL
CHEMBL576293
ChEMBL
6T3
ChEMBL
CHEMBL1945729
ChEMBL
CHEMBL569406
ChEMBL
CHEMBL568720
ChEMBL
CHEMBL312727
ChEMBL
CHEMBL5756866
ChEMBL
CHEMBL5759215
ChEMBL
CHEMBL5773676
ChEMBL
CHEMBL5782751
ChEMBL
CHEMBL5814301
ChEMBL
CHEMBL5851928
ChEMBL
CHEMBL5894959
ChEMBL
CHEMBL5898492
ChEMBL
CHEMBL5909168
ChEMBL
CHEMBL5917150
ChEMBL
CHEMBL5918648
ChEMBL
CHEMBL5919883
ChEMBL
CHEMBL5935541
ChEMBL
CHEMBL5935840
ChEMBL
CHEMBL5954286
ChEMBL
CHEMBL5954997
ChEMBL
CHEMBL5955902
ChEMBL
CHEMBL5976551
ChEMBL
CHEMBL5979247
ChEMBL
CHEMBL5981607
ChEMBL
CHEMBL6005227
ChEMBL
CHEMBL6013616
ChEMBL
CHEMBL6014755
ChEMBL
CHEMBL6035700
ChEMBL
CHEMBL6044829
ChEMBL
CHEMBL6065265
ChEMBL
CHEMBL569627
ChEMBL
CHEMBL576259
ChEMBL
CHEMBL8602
ChEMBL
CHEMBL55084
ChEMBL
CHEMBL568962
ChEMBL
CHEMBL571059
ChEMBL
CHEMBL465378
ChEMBL
CHEMBL124254
ChEMBL
CHEMBL572166
ChEMBL
CHEMBL134447
ChEMBL
CHEMBL457992
ChEMBL
CHEMBL4514167
ChEMBL
CHEMBL571272
ChEMBL
CHEMBL457541
ChEMBL
CHEMBL493424
ChEMBL
CHEMBL583323
ChEMBL
CHEMBL455339
ChEMBL
CHEMBL1967497
ChEMBL
CHEMBL1836819
ChEMBL
CHEMBL457539
ChEMBL
CHEMBL495399
ChEMBL
CHEMBL569415
ChEMBL
CHEMBL571283
ChEMBL
CHEMBL3770674
ChEMBL
CHEMBL3770366
ChEMBL
CHEMBL4435240
ChEMBL
CHEMBL573922
ChEMBL
CHEMBL125082
ChEMBL
CHEMBL446329
ChEMBL
CHEMBL8150
ChEMBL
CHEMBL1237241
ChEMBL
CHEMBL456727
ChEMBL
CHEMBL494566
ChEMBL
CHEMBL458209
ChEMBL
CHEMBL521826
ChEMBL
CHEMBL456691
ChEMBL
CHEMBL582933
ChEMBL
CHEMBL3770215
ChEMBL
CHEMBL443636
ChEMBL
CHEMBL34348
ChEMBL
CHEMBL576116
ChEMBL
CHEMBL8219
ChEMBL
CHEMBL457763
ChEMBL
CHEMBL24057
ChEMBL
CHEMBL3769989
ChEMBL
CHEMBL576081
ChEMBL
DXH
ChEMBL
CHEMBL456646
ChEMBL
CHEMBL573693
ChEMBL
STI
ChEMBL
CHEMBL4463549
ChEMBL
CHEMBL1836822
ChEMBL
CHEMBL443429
Pathways
BioCyc
1.10.99.2-RXN-CPD-7229/CPD-3766/PROTON//MENADIOL/NICOTINAMIDE_RIBOSE.55.
BioCyc
1.10.99.2-RXN-CPD-7229/CPD-9733/PROTON//CPD-12118/NICOTINAMIDE_RIBOSE.56.
BioCyc
1.10.99.2-RXN-CPD-7229/UBIQUINONE-6/PROTON//UBIQUINOL-30/NICOTINAMIDE_RIBOSE.63.
BioCyc
1.10.99.2-RXN-CPD-7229/CPD-9720/PROTON//CPD-12126/NICOTINAMIDE_RIBOSE.56.
BioCyc
1.10.99.2-RXN-CPD-7229/UBIQUINONE-8/PROTON//CPD-9956/NICOTINAMIDE_RIBOSE.59.
Sequence
Primary amino-acid sequence viewer.
MKVLLIYAHPEPRSLNGALKNFAIRHLQQAGHEVQVSDLYAMRWKAGYDADDSGAPPVGEFWRPTLDSKQAFAQGTQSADIVAEQEKLLWADMVIFQFPLWWFSMPAIMKGWIDRVYAWGFAYGVGEHSDRHWGDRYGEGTFVGKRAMLIVTAGGWAEHYSPRGINGPIDDILFPIQHGMLFYPGFEVLPPLVFYRTDKTDAGQFADQCAALAERLDTLWQTEPIPFRRQNHGDYLIPSLTLRPELAPGQSGLAVHLRSE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
No GO or EC annotations are currently loaded for this protein.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
7 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 1 | 258 | Gene3D | G3DSA:3.40.50.360 | - |
| 1 | 258 | InterPro | IPR029039 | Flavoprotein-like superfamily |
| 1 | 215 | Pfam | PF02525 | Flavodoxin-like fold |
| 1 | 215 | InterPro | IPR003680 | Flavodoxin-like fold |
| 1 | 234 | PANTHER | PTHR10204 | NAD P H OXIDOREDUCTASE-RELATED |
| 1 | 243 | SUPERFAMILY | SSF52218 | Flavoproteins |
| 1 | 243 | InterPro | IPR029039 | Flavoprotein-like superfamily |
3D structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.
How colors and pocket overlays are used
Uniform protein color marks the displayed model as a single molecular object.
Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.
Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.
'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.
'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.
'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.
Pocket details Inspect a specific pocket, or open the full viewer
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Selecting a pocket opens its details and centers the viewer without clearing other active layers. Use Focus this pocket when you want to hide the rest; use Surface for the wider residue environment.
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #3
0.26
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #2
0.258
Likely same site as P2Rank 1
0.6 Å
7 shared residues
88% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.404
Likely same site as FPocket 2
0.6 Å
7 shared residues
88% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.3
Surrounding area
Site 3
P2Rank #3
0.229
Surrounding area
Site 4
P2Rank #4
0.123
Surrounding area
Site 5
P2Rank #5
0.051
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #4
0.707
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.336
Surrounding area
Site 2
P2Rank #2
0.169
Surrounding area
Site 3
P2Rank #3
0.147
Surrounding area
Site 4
P2Rank #4
0.136
Surrounding area
Site 5
P2Rank #5
0.124
Surrounding area
Residue sets
UniProt: Binding site:100-100
UniProt: Binding site:102-102
UniProt: Binding site:103-103
UniProt: Binding site:15-15
UniProt: Binding site:152-152
UniProt: Binding site:154-154
UniProt: Binding site:155-155
UniProt: Binding site:16-16
UniProt: Binding site:160-160
UniProt: Binding site:198-198
UniProt: Binding site:63-63
UniProt: Binding site:9-9
All structural evidence
Structural evidence
1 + 1Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
Ligand evidence
Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.
210 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
160
records from similar proteins
Structural ligands
60
0 loaded crystals
Measured bioactivity
100
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.
No PDB structure with a co-crystallized ligand found for this exact protein.
Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.
| Ligand | Source crystal | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| 0TX RCSB PDB | P16083 | 319.9 Da LogP 4.81 TPSA 28.2 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl
|
|
| 1PQ RCSB PDB | P16083 | 259.4 Da LogP 2.78 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCCN)Nc1cc(cc2c1nccc2)OC
|
|
| 340 RCSB PDB | P15559 | 311.3 Da LogP 2.82 TPSA 57.5 | ✓ Ro5 | Alert |
Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccccc3
|
|
| 372 RCSB PDB | P16083 | 243.3 Da LogP 1.62 TPSA 73.2 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc2c(c1)C(C(=O)N2C)CC#N
|
|
| 3ZU RCSB PDB | P16083 | 268.3 Da LogP 2.10 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c3ccc(cc3)N
|
|
| 3ZV RCSB PDB | P16083 | 267.3 Da LogP 3.02 TPSA 47.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(cc1)C2=Nc3ccc(cc3C2=O)OC
|
|
| 465 RCSB PDB | P16083 | 303.7 Da LogP 1.49 TPSA 114.7 | ✓ Ro5 | ✓ Clean |
CN1c2c3c(cc(nc3c(c(c2N)Cl)N=C)C(=O)N)C1=O
|
|
| 4X4 RCSB PDB | P16083 | 374.4 Da LogP 3.54 TPSA 84.6 | ✓ Ro5 | ✓ Clean |
COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5
|
|
| 52X RCSB PDB | P16083 | 401.2 Da LogP 2.63 TPSA 83.2 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1c2cc(ccc2[nH]c1I)NC(=O)OC
|
|
| 695 RCSB PDB | P16083 | 306.4 Da LogP 1.43 TPSA 75.3 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1cccc2c1cc(cc2)S(=O)(=O)NC
|
|
| 6A1 RCSB PDB | P16083 | 357.4 Da LogP 2.24 TPSA 79.0 | ✓ Ro5 | ✓ Clean |
C[N+](C)(CCNC1CCc2c3c1c(c4cc(ccc4n3cn2)OC)O)O
|
|
| 6T0 RCSB PDB | P16083 | 240.3 Da LogP 2.82 TPSA 56.7 | ✓ Ro5 | ✓ Clean |
CC(C)Cn1cnc2c1c3ccccc3nc2N
|
|
| 6T2 RCSB PDB | P16083 | 443.6 Da LogP 3.92 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC…
|
|
| 79X RCSB PDB | P16083 | 295.3 Da LogP 3.03 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
COc1cc-2c(cc1OC)C(=O)n3c2cc4c3ccc(c4)O
|
|
| 936 RCSB PDB | P15559 | 356.3 Da LogP 2.73 TPSA 100.7 | ✓ Ro5 | Alert |
Cc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COc3ccc(cc3)[N+](…
|
|
| A2Z RCSB PDB | P16083 | 217.2 Da LogP 1.58 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)N(c2c1ccc3c2OCO3)C
|
|
| A7B RCSB PDB | P16083 | 189.2 Da LogP 1.85 TPSA 42.1 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)Nc2c1cccc2OC
|
|
| AA RCSB PDB | P16083 | 195.2 Da LogP 2.39 TPSA 40.2 | ✓ Ro5 | Alert |
c1ccc2c(c1)c(c3ccccc3[nH+]2)N
|
|
| AD1 RCSB PDB | P16083 | 179.2 Da LogP -0.75 TPSA 57.6 | ✓ Ro5 | Alert |
CN1C[C@H](C2=CC(=O)C(=O)C=C21)O
|
|
| AO RCSB PDB | P16083 | 266.4 Da LogP 2.94 TPSA 20.6 | ✓ Ro5 | ✓ Clean |
CN(C)c1ccc2cc3ccc(cc3[nH+]c2c1)N(C)C
|
|
| ARH RCSB PDB | P15559 | 322.4 Da LogP 2.15 TPSA 62.3 | ✓ Ro5 | Alert |
C[C@@H]1C[N@@]1C2=CC(=O)c3c(c(c(n3C)c4ccccc4)CO…
|
|
| BTB RCSB PDB | P15559 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
C(CO)N(CCO)C(CO)(CO)CO
|
|
| C09 RCSB PDB | P16083 | 242.3 Da LogP 2.23 TPSA 76.8 | ✓ Ro5 | ✓ Clean |
CCOCc1[nH]c2c3ccccc3nc(c2n1)N
|
|
| CB1 RCSB PDB | P16083 | 252.2 Da LogP 0.42 TPSA 132.4 | ✓ Ro5 | ✓ Clean |
c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O…
|
|
| CBD RCSB PDB | P05982 | 774.2 Da LogP 3.85 TPSA 298.0 | 3 viol. | Alert |
c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc…
|
|
| CC2 RCSB PDB | P15559 | 330.4 Da LogP 4.86 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(cc1C)OC(=O)C(=C2O)Cc3cccc4c3cccc4
|
|
| CLQ RCSB PDB | P16083 | 319.9 Da LogP 4.81 TPSA 28.2 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl
|
|
| DM2 RCSB PDB | P16083 | 543.5 Da LogP 0.00 TPSA 206.1 | 3 viol. | Alert |
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3…
|
|
| DQN RCSB PDB | P05982 | 164.2 Da LogP 1.81 TPSA 34.1 | ✓ Ro5 | Alert |
CC1=C(C(=O)C(=C(C1=O)C)C)C
|
|
| DTC RCSB PDB | P15559 | 336.3 Da LogP 2.21 TPSA 86.7 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O
|
|
| E09 RCSB PDB | P15559 | 290.3 Da LogP 0.02 TPSA 82.5 | ✓ Ro5 | Alert |
Cn1c(c(c2c1C(=O)C=C(C2=O)N3CC3)CO)CCCO
|
|
| E6A RCSB PDB | P15559 | 413.2 Da LogP 2.50 TPSA 88.5 | ✓ Ro5 | Alert |
c1ccc2c(c1)C(=O)[C@@H]([C@H](C2=O)O)[C@@H]3[C@@…
|
|
| EAW RCSB PDB | P15559 | 305.2 Da LogP 2.20 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)NS(=O)(=O)N2CCCC2)Br
|
|
| ET RCSB PDB | P16083 | 314.4 Da LogP 4.13 TPSA 55.9 | ✓ Ro5 | Alert |
CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
|
|
| EWQ RCSB PDB | P16083 | 233.3 Da LogP 1.86 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)N(c2c1cc(cc2OC)OC)C
|
|
| HGZ RCSB PDB | P16083 | 249.3 Da LogP 1.86 TPSA 60.6 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)Nc2c1cc(c(c2OC)OC)OC
|
|
| K17 RCSB PDB | P16083 | 433.7 Da LogP 4.61 TPSA 28.7 | ✓ Ro5 | ✓ Clean |
c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br
|
|
| K25 RCSB PDB | P16083 | 476.8 Da LogP 4.68 TPSA 31.9 | ✓ Ro5 | ✓ Clean |
CN(C)c1[nH]c2c(n1)c(c(c(c2Br)Br)Br)Br
|
|
| LDP RCSB PDB | P16083 | 153.2 Da LogP 0.60 TPSA 66.5 | ✓ Ro5 | Alert |
c1cc(c(cc1CCN)O)O
|
|
| M42 RCSB PDB | P16083 | 203.2 Da LogP 1.57 TPSA 51.3 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)Nc2c1ccc3c2OCO3
|
|
| M49 RCSB PDB | P16083 | 275.3 Da LogP 1.21 TPSA 87.3 | ✓ Ro5 | ✓ Clean |
CC(=O)NCC[C@@H]1c2cc(ccc2NC1=O)NC(=O)C
|
|
| ML1 RCSB PDB | P16083 | 232.3 Da LogP 1.86 TPSA 54.1 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
|
|
| ML2 RCSB PDB | P16083 | 358.2 Da LogP 2.46 TPSA 54.1 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1c2cc(ccc2[nH]c1I)OC
|
|
| MXX RCSB PDB | P16083 | 233.3 Da LogP 1.86 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)N(c2c1c(ccc2OC)OC)C
|
|
| MZC RCSB PDB | P16083 | 275.3 Da LogP 2.02 TPSA 83.2 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1c[nH]c2c1cc(cc2)NC(=O)OC
|
|
| MZX RCSB PDB | P16083 | 219.2 Da LogP 1.85 TPSA 51.3 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)Nc2c1c(ccc2OC)OC
|
|
| O73 RCSB PDB | P16083 | 412.4 Da LogP 2.41 TPSA 129.5 | ✓ Ro5 | Alert |
Cc1c(c2c(n1C)C(=O)C=C(C2=O)NCCCCN)COc3ccc(cc3)[…
|
|
| RH1 RCSB PDB | P15559 | 234.3 Da LogP -0.71 TPSA 60.4 | ✓ Ro5 | Alert |
CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3
|
|
| RZW RCSB PDB | P16083 | 263.3 Da LogP 1.87 TPSA 49.7 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)N(c2c1c(c(cc2OC)OC)OC)C
|
|
| STL RCSB PDB | P16083 | 228.2 Da LogP 2.97 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O
|
|
| TE7 RCSB PDB | P16083 | 336.4 Da LogP 2.42 TPSA 58.9 | ✓ Ro5 | ✓ Clean |
CN(C)CCNc1ccc2c3c1C(=O)c4cc(ccc4-n3cn2)OC
|
|
| UXH RCSB PDB | P16083 | 291.7 Da LogP 0.74 TPSA 128.3 | ✓ Ro5 | ✓ Clean |
CN1c2c3c(cc(nc3c(c(c2N)Cl)N)C(=O)N)C1=O
|
|
| V0L RCSB PDB | P16083 | 345.4 Da LogP 1.88 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
C[C@@H](c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)n…
|
|
| VAP RCSB PDB | P16083 | 263.3 Da LogP 1.87 TPSA 49.7 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)N(c2c1cc(c(c2OC)OC)OC)C
|
|
| VK3 RCSB PDB | P16083 | 172.2 Da LogP 2.01 TPSA 34.1 | ✓ Ro5 | Alert |
CC1=CC(=O)c2ccccc2C1=O
|
|
| VVV RCSB PDB | P16083 | 249.3 Da LogP 1.86 TPSA 60.6 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)Nc2c1c(c(cc2OC)OC)OC
|
|
| XM5 RCSB PDB | P16083 | 233.2 Da LogP 1.28 TPSA 49.7 | ✓ Ro5 | ✓ Clean |
CN1c2c(ccc3c2OCO3)C(=CC1=O)OC
|
|
| XRA RCSB PDB | P16083 | 383.4 Da LogP 1.78 TPSA 107.0 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)c4ccco4
|
|
| YTR RCSB PDB | P16083 | 233.3 Da LogP 1.86 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)N(c2c1ccc(c2OC)OC)C
|
|
| ZXZ RCSB PDB | P16083 | 173.2 Da LogP 1.85 TPSA 22.0 | ✓ Ro5 | ✓ Clean |
CC1=CC(=O)N(c2c1cccc2)C
|
Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
No ChEMBL bioactivity data found for this exact protein.
Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| CHEMBL300056 ChEMBL | P16083 | 10.06 ~0.1 nM | 372.2 Da LogP 2.47 TPSA 43.3 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C
|
| CHEMBL300728 ChEMBL | P16083 | 9.89 ~0.1 nM | 417.2 Da LogP 2.38 TPSA 86.4 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]
|
| CHEMBL52559 ChEMBL | P16083 | 9.74 ~0.2 nM | 403.2 Da LogP 2.37 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1[N+](=O)[O-]
|
| CHEMBL570570 ChEMBL | P15559 | 9.74 ~0.2 nM | 444.5 Da LogP 4.66 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=c1oc2c3c(ccc2c(O)c1Cc1c(O)c2ccc4c(c2oc1=O)CCC…
|
| CHEMBL53622 ChEMBL | P16083 | 9.51 ~0.3 nM | 291.3 Da LogP 1.77 TPSA 86.4 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]
|
| CHEMBL1770214 ChEMBL | P16083 | 9.41 ~0.4 nM | 286.3 Da LogP 2.70 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc2cccc(CCNC(C)=O)c2c1
|
| CHEMBL571058 ChEMBL | P15559 | 9.39 ~0.4 nM | 392.4 Da LogP 4.14 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
Cc1cc2oc(=O)c(Cc3c(O)c4cc(C)c(C)cc4oc3=O)c(O)c2…
|
| CHEMBL569640 ChEMBL | P15559 | 9.38 ~0.4 nM | 392.4 Da LogP 4.14 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc2c(O)c(Cc3c(O)c4ccc(C)c(C)c4oc3=O)c(=O)oc…
|
| CHEMBL300195 ChEMBL | P16083 | 8.96 ~1.1 nM | 277.3 Da LogP 1.76 TPSA 97.3 | ✓ Ro5 | ✓ Clean |
COc1ccc2[nH]cc(CCNC(C)=O)c2c1[N+](=O)[O-]
|
| CHEMBL569641 ChEMBL | P15559 | 8.66 ~2.2 nM | 356.4 Da LogP 5.12 TPSA 50.4 | 1 viol. | ✓ Clean |
O=c1oc2c3c(ccc2c(O)c1Cc1ccc2ccccc2c1)CCCC3
|
| CHEMBL570349 ChEMBL | P15559 | 8.60 ~2.5 nM | 330.4 Da LogP 4.86 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C
|
| CHEMBL1466 ChEMBL | P15559 | 8.59 ~2.6 nM | 336.3 Da LogP 2.90 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
|
| CHEMBL33700 ChEMBL | P16083 | 8.55 ~2.8 nM | 246.3 Da LogP 1.87 TPSA 43.3 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(CCNC(C)=O)cn2C
|
| CHEMBL571496 ChEMBL | P15559 | 8.55 ~2.8 nM | 396.4 Da LogP 2.92 TPSA 119.3 | ✓ Ro5 | ✓ Clean |
COc1cccc2oc(=O)c(Cc3c(O)c4c(OC)cccc4oc3=O)c(O)c…
|
| CHEMBL457126 ChEMBL | P16083 | 8.52 ~3.0 nM | 304.3 Da LogP 2.03 TPSA 80.4 | ✓ Ro5 | Alert |
CCOC(=O)c1[nH]c2ccc(OC)cc2c1CCNC(C)=O
|
| CHEMBL576293 ChEMBL | P15559 | 8.42 ~3.8 nM | 372.3 Da LogP 3.18 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=c1oc2cc(F)ccc2c(O)c1Cc1c(O)c2ccc(F)cc2oc1=O
|
| 6T3 ChEMBL | P16083 | 8.40 ~4.0 nM | 472.6 Da LogP 4.96 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COC/C=C/COC2)…
|
| CHEMBL1945729 ChEMBL | P16083 | 8.39 ~4.1 nM | 305.7 Da LogP 1.20 TPSA 114.3 | ✓ Ro5 | ✓ Clean |
CNc1c(Cl)c(N)c2c3c(cc(C(N)=O)nc13)C(=O)N2C
|
| CHEMBL569406 ChEMBL | P15559 | 8.35 ~4.5 nM | 372.3 Da LogP 3.18 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccc(F)cc2c(O)c1Cc1c(O)c2cc(F)ccc2oc1=O
|
| CHEMBL568720 ChEMBL | P15559 | 8.31 ~4.9 nM | 651.9 Da LogP 5.95 TPSA 100.9 | 2 viol. | ✓ Clean |
O=c1oc2c(Br)cc(Br)cc2c(O)c1Cc1c(O)c2cc(Br)cc(Br…
|
| CHEMBL312727 ChEMBL | P15559 | 8.30 ~5.0 nM | 368.3 Da LogP 2.31 TPSA 141.3 | ✓ Ro5 | ✓ Clean |
O=c1c(Cc2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
|
| CHEMBL5756866 ChEMBL | P15559 | 8.26 ~5.5 nM | 510.6 Da LogP 5.54 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1c([C@@H](CC(=O)O)c2ccc3c(c2)[C@H](N2Cc4ccccc…
|
| CHEMBL5759215 ChEMBL | P15559 | 8.26 ~5.5 nM | 538.7 Da LogP 6.10 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1ccc2c(c1)CN(C1CCc3ccc(C(c4ccc5c(nnn5C)c4C)C(…
|
| CHEMBL5773676 ChEMBL | P15559 | 8.26 ~5.5 nM | 538.7 Da LogP 6.18 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1c([C@H](c2ccc3c(c2)[C@@H](N2Cc4ccccc4OC(C)(C…
|
| CHEMBL5782751 ChEMBL | P15559 | 8.26 ~5.5 nM | 540.7 Da LogP 5.47 TPSA 89.7 | 2 viol. | ✓ Clean |
COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cc(C)ccc4O[C…
|
| CHEMBL5814301 ChEMBL | P15559 | 8.26 ~5.5 nM | 524.7 Da LogP 5.79 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1c(C(c2ccc3c(c2)C(N2Cc4ccccc4O[C@H](C)C2)CC3)…
|
| CHEMBL5851928 ChEMBL | P15559 | 8.26 ~5.5 nM | 528.6 Da LogP 5.68 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccc(F)cc4OC(C)…
|
| CHEMBL5894959 ChEMBL | P15559 | 8.26 ~5.5 nM | 510.6 Da LogP 5.40 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1c(C(c2ccc3c(c2)C(N2CCOc4ccccc4C2)CC3)C(C)(C)…
|
| CHEMBL5898492 ChEMBL | P15559 | 8.26 ~5.5 nM | 539.7 Da LogP 5.57 TPSA 93.4 | 2 viol. | ✓ Clean |
CC[C@@H]1CN([C@@H]2CCc3ccc([C@@H](c4ccc5c(nnn5C…
|
| CHEMBL5909168 ChEMBL | P15559 | 8.26 ~5.5 nM | 539.7 Da LogP 5.57 TPSA 93.4 | 2 viol. | ✓ Clean |
Cc1c([C@H](c2ccc3c(c2)[C@H](N2Cc4ccncc4OC(C)(C)…
|
| CHEMBL5917150 ChEMBL | P15559 | 8.26 ~5.5 nM | 539.7 Da LogP 5.57 TPSA 93.4 | 2 viol. | ✓ Clean |
Cc1c(C(c2ccc3c(c2)C(N2Cc4cccnc4OC(C)(C)C2)CC3)C…
|
| CHEMBL5918648 ChEMBL | P15559 | 8.26 ~5.5 nM | 538.7 Da LogP 6.18 TPSA 80.5 | 2 viol. | ✓ Clean |
CC[C@@H]1CN(C2CCc3ccc(C(c4ccc5c(nnn5C)c4C)C(C)(…
|
| CHEMBL5919883 ChEMBL | P15559 | 8.26 ~5.5 nM | 528.7 Da LogP 5.94 TPSA 88.3 | 2 viol. | ✓ Clean |
CCCC1CCC(CN2C(=O)CC3Cc4ccc(C(CC(=O)O)c5ccc6c(nn…
|
| CHEMBL5935541 ChEMBL | P15559 | 8.26 ~5.5 nM | 538.7 Da LogP 6.18 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1c([C@@H](c2ccc3c(c2)[C@H](N2Cc4ccccc4OC(C)(C…
|
| CHEMBL5935840 ChEMBL | P15559 | 8.26 ~5.5 nM | 525.7 Da LogP 5.18 TPSA 93.4 | 2 viol. | ✓ Clean |
Cc1c(C(c2ccc3c(c2)C(N2Cc4cccnc4O[C@H](C)C2)CC3)…
|
| CHEMBL5954286 ChEMBL | P15559 | 8.26 ~5.5 nM | 539.7 Da LogP 5.57 TPSA 93.4 | 2 viol. | ✓ Clean |
Cc1c(C(c2ccc3c(c2)C(N2Cc4cnccc4OC(C)(C)C2)CC3)C…
|
| CHEMBL5954997 ChEMBL | P15559 | 8.26 ~5.5 nM | 539.7 Da LogP 5.57 TPSA 93.4 | 2 viol. | ✓ Clean |
CC[C@@H]1CN([C@H]2CCc3ccc([C@@H](c4ccc5c(nnn5C)…
|
| CHEMBL5955902 ChEMBL | P15559 | 8.26 ~5.5 nM | 541.7 Da LogP 4.95 TPSA 102.6 | 1 viol. | ✓ Clean |
COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cnccc4OC(C)(…
|
| CHEMBL5976551 ChEMBL | P15559 | 8.26 ~5.5 nM | 539.7 Da LogP 5.57 TPSA 93.4 | 2 viol. | ✓ Clean |
CC[C@@H]1CN(C2CCc3ccc(C(c4ccc5c(nnn5C)c4C)C(C)(…
|
| CHEMBL5979247 ChEMBL | P15559 | 8.26 ~5.5 nM | 526.6 Da LogP 5.24 TPSA 89.7 | 2 viol. | ✓ Clean |
COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(…
|
| CHEMBL5981607 ChEMBL | P15559 | 8.26 ~5.5 nM | 524.7 Da LogP 5.85 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1ccc2c(c1)CN(C1CCc3ccc(C(CC(=O)O)c4ccc5c(nnn5…
|
| CHEMBL6005227 ChEMBL | P15559 | 8.26 ~5.5 nM | 539.7 Da LogP 5.57 TPSA 93.4 | 2 viol. | ✓ Clean |
Cc1c([C@@H](c2ccc3c(c2)[C@H](N2Cc4cnccc4OC(C)(C…
|
| CHEMBL6013616 ChEMBL | P15559 | 8.26 ~5.5 nM | 535.6 Da LogP 5.42 TPSA 104.3 | 2 viol. | ✓ Clean |
Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccc(C#N)cc4OC(…
|
| CHEMBL6014755 ChEMBL | P15559 | 8.26 ~5.5 nM | 541.7 Da LogP 4.95 TPSA 102.6 | 1 viol. | ✓ Clean |
COc1cc(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cccnc4OC(C)(…
|
| CHEMBL6035700 ChEMBL | P15559 | 8.26 ~5.5 nM | 510.6 Da LogP 5.54 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)…
|
| CHEMBL6044829 ChEMBL | P15559 | 8.26 ~5.5 nM | 545.1 Da LogP 6.20 TPSA 80.5 | 2 viol. | ✓ Clean |
Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4cc(Cl)ccc4OC(C…
|
| CHEMBL6065265 ChEMBL | P15559 | 8.26 ~5.5 nM | 540.7 Da LogP 5.55 TPSA 89.7 | 2 viol. | ✓ Clean |
COc1ccc2c(c1)CN(C1CCc3ccc(C(CC(=O)O)c4ccc5c(nnn…
|
| CHEMBL569627 ChEMBL | P15559 | 8.22 ~6.0 nM | 396.4 Da LogP 2.92 TPSA 119.3 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(O)c(Cc3c(O)c4ccc(OC)cc4oc3=O)c(=O)oc2…
|
| CHEMBL576259 ChEMBL | P15559 | 8.22 ~6.0 nM | 356.4 Da LogP 5.12 TPSA 50.4 | 1 viol. | ✓ Clean |
O=c1oc2ccc3c(c2c(O)c1Cc1ccc2ccccc2c1)CCCC3
|
| CHEMBL8602 ChEMBL | P16083 | 8.22 ~6.0 nM | 410.5 Da LogP 2.92 TPSA 88.3 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c…
|
| CHEMBL55084 ChEMBL | P16083 | 8.21 ~6.2 nM | 417.2 Da LogP 2.38 TPSA 86.4 | ✓ Ro5 | ✓ Clean |
COc1cc2c(CCNC(C)=O)c(I)n(C)c2cc1[N+](=O)[O-]
|
| CHEMBL568962 ChEMBL | P15559 | 8.20 ~6.3 nM | 356.4 Da LogP 5.12 TPSA 50.4 | 1 viol. | ✓ Clean |
O=c1oc2ccc3c(c2c(O)c1Cc1cccc2ccccc12)CCCC3
|
| CHEMBL571059 ChEMBL | P15559 | 8.20 ~6.3 nM | 356.4 Da LogP 5.12 TPSA 50.4 | 1 viol. | ✓ Clean |
O=c1oc2c3c(ccc2c(O)c1Cc1cccc2ccccc12)CCCC3
|
| CHEMBL465378 ChEMBL | P16083 | 8.11 ~7.8 nM | 255.3 Da LogP 2.78 TPSA 49.3 | ✓ Ro5 | ✓ Clean |
C=CCC(=O)NCCc1cccc2ccc(O)cc12
|
| CHEMBL124254 ChEMBL | P16083 | 8.05 ~8.9 nM | 378.5 Da LogP 3.51 TPSA 58.9 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23
|
| CHEMBL572166 ChEMBL | P15559 | 8.05 ~8.9 nM | 405.2 Da LogP 4.21 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccc(Cl)cc2c(O)c1Cc1c(O)c2cc(Cl)ccc2oc1=O
|
| CHEMBL134447 ChEMBL | P16083 | 8.04 ~9.1 nM | 285.3 Da LogP 2.70 TPSA 38.3 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)C(CCNC(=O)C(F)(F)F)=CC2
|
| CHEMBL457992 ChEMBL | P16083 | 8.04 ~9.1 nM | 358.4 Da LogP 2.31 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1
|
| CHEMBL4514167 ChEMBL | P16083 | 8.00 ~10.0 nM | 292.3 Da LogP 3.39 TPSA 59.4 | ✓ Ro5 | ✓ Clean |
COc1ccc2nc(C)cc(N/N=C/c3cccnc3)c2c1
|
| CHEMBL571272 ChEMBL | P15559 | 8.00 ~10.0 nM | 308.4 Da LogP 4.32 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C
|
| CHEMBL457541 ChEMBL | P16083 | 7.96 ~11.0 nM | 281.3 Da LogP 3.11 TPSA 62.5 | ✓ Ro5 | ✓ Clean |
O=C(NCCc1cccc2ccc(O)cc12)c1ccco1
|
| CHEMBL493424 ChEMBL | P16083 | 7.96 ~11.0 nM | 302.3 Da LogP 2.85 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12
|
| CHEMBL583323 ChEMBL | P15559 | 7.96 ~11.0 nM | 396.4 Da LogP 2.92 TPSA 119.3 | ✓ Ro5 | ✓ Clean |
COc1ccc2oc(=O)c(Cc3c(O)c4cc(OC)ccc4oc3=O)c(O)c2…
|
| CHEMBL455339 ChEMBL | P16083 | 7.92 ~12.0 nM | 256.3 Da LogP 1.84 TPSA 58.2 | ✓ Ro5 | ✓ Clean |
CNC(=O)c1ccc2cccc(CNC(C)=O)c2c1
|
| CHEMBL1967497 ChEMBL | P16083 | 7.89 ~12.9 nM | 337.4 Da LogP 3.71 TPSA 76.0 | ✓ Ro5 | Alert |
COc1ccc2nc(C)cc(N/N=C/c3cccc(OC)c3O)c2c1
|
| CHEMBL1836819 ChEMBL | P16083 | 7.85 ~14.1 nM | 352.4 Da LogP 2.43 TPSA 78.7 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(=O)c1c(NCC[N+](C)(C)[O-])ccc3ncn…
|
| CHEMBL457539 ChEMBL | P16083 | 7.85 ~14.1 nM | 271.3 Da LogP 2.84 TPSA 38.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2cccc(CCN3CCOC3=O)c2c1
|
| CHEMBL495399 ChEMBL | P16083 | 7.85 ~14.1 nM | 261.3 Da LogP 1.90 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc2occ(CCNC(C)=O)c2c1
|
| CHEMBL569415 ChEMBL | P15559 | 7.85 ~14.1 nM | 364.4 Da LogP 3.52 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc2oc(=O)c(Cc3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
|
| CHEMBL571283 ChEMBL | P15559 | 7.85 ~14.1 nM | 302.3 Da LogP 4.24 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccccc2c(O)c1Cc1ccc2ccccc2c1
|
| CHEMBL3770674 ChEMBL | P16083 | 7.84 ~14.5 nM | 367.4 Da LogP 3.90 TPSA 143.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3cccc([N+](=O)[O-]…
|
| CHEMBL3770366 ChEMBL | P16083 | 7.82 ~15.1 nM | 367.4 Da LogP 3.90 TPSA 143.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])…
|
| CHEMBL4435240 ChEMBL | P16083 | 7.82 ~15.1 nM | 305.4 Da LogP 4.19 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
COc1ccc2nc(C)cc(N/N=C/Cc3ccccc3)c2c1
|
| CHEMBL573922 ChEMBL | P15559 | 7.82 ~15.1 nM | 306.4 Da LogP 3.97 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccc3c(c2c(O)c1Cc1ccccc1)CCCC3
|
| CHEMBL125082 ChEMBL | P16083 | 7.80 ~15.8 nM | 364.4 Da LogP 3.21 TPSA 69.9 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4c(=O)c1c23
|
| CHEMBL446329 ChEMBL | P16083 | 7.80 ~15.8 nM | 276.3 Da LogP 2.29 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc2occ(CCNC(C)=O)c2c1
|
| CHEMBL8150 ChEMBL | P16083 | 7.77 ~17.0 nM | 394.5 Da LogP 3.21 TPSA 68.1 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23
|
| CHEMBL1237241 ChEMBL | P16083 | 7.75 ~17.8 nM | 326.3 Da LogP 3.50 TPSA 102.8 | ✓ Ro5 | ✓ Clean |
COc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])o3)c2c1
|
| CHEMBL456727 ChEMBL | P16083 | 7.75 ~17.8 nM | 259.4 Da LogP 3.24 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
CSc1ccc2cccc(CCNC(C)=O)c2c1
|
| CHEMBL494566 ChEMBL | P16083 | 7.74 ~18.2 nM | 315.4 Da LogP 3.07 TPSA 68.5 | ✓ Ro5 | ✓ Clean |
COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1
|
| CHEMBL458209 ChEMBL | P16083 | 7.68 ~20.9 nM | 291.4 Da LogP 1.92 TPSA 63.2 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12
|
| CHEMBL521826 ChEMBL | P16083 | 7.64 ~22.9 nM | 304.3 Da LogP 2.93 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1
|
| CHEMBL456691 ChEMBL | P16083 | 7.62 ~24.0 nM | 298.3 Da LogP 3.04 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COC(=O)Nc1ccc2cccc(CNC(=O)C3CC3)c2c1
|
| CHEMBL582933 ChEMBL | P15559 | 7.62 ~24.0 nM | 302.3 Da LogP 4.24 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccccc2c(O)c1Cc1cccc2ccccc12
|
| CHEMBL3770215 ChEMBL | P16083 | 7.57 ~26.9 nM | 401.3 Da LogP 4.75 TPSA 100.3 | ✓ Ro5 | ✓ Clean |
CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(Br)cc3)o2)cc1
|
| CHEMBL443636 ChEMBL | P16083 | 7.55 ~28.2 nM | 249.3 Da LogP 1.93 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
CS(=O)(=O)NCCc1cccc2ccccc12
|
| CHEMBL34348 ChEMBL | P16083 | 7.54 ~28.8 nM | 305.4 Da LogP 3.82 TPSA 38.3 | ✓ Ro5 | ✓ Clean |
COc1ccc2cccc(CCNC(=O)c3ccccc3)c2c1
|
| CHEMBL576116 ChEMBL | P15559 | 7.51 ~30.9 nM | 280.3 Da LogP 3.71 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1C
|
| CHEMBL8219 ChEMBL | P16083 | 7.51 ~30.9 nM | 380.4 Da LogP 2.91 TPSA 79.1 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23
|
| CHEMBL457763 ChEMBL | P16083 | 7.50 ~31.6 nM | 292.4 Da LogP 1.17 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1cccc2ccc(S(N)(=O)=O)cc12
|
| CHEMBL24057 ChEMBL | P16083 | 7.46 ~34.7 nM | 304.4 Da LogP 3.18 TPSA 112.9 | ✓ Ro5 | ✓ Clean |
N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
|
| CHEMBL3769989 ChEMBL | P16083 | 7.46 ~34.7 nM | 424.5 Da LogP 3.36 TPSA 187.5 | 1 viol. | ✓ Clean |
CC(=O)O.CC(=O)O.N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)…
|
| CHEMBL576081 ChEMBL | P15559 | 7.46 ~34.7 nM | 306.4 Da LogP 3.97 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
O=c1oc2c3c(ccc2c(O)c1Cc1ccccc1)CCCC3
|
| DXH ChEMBL | P16083 | 7.44 ~36.3 nM | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL456646 ChEMBL | P16083 | 7.43 ~37.2 nM | 275.4 Da LogP 2.26 TPSA 52.2 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1cccc2ccc([S+](C)[O-])cc12
|
| CHEMBL573693 ChEMBL | P15559 | 7.41 ~38.9 nM | 280.3 Da LogP 3.71 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
Cc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C
|
| STI ChEMBL | P16083 | 7.41 ~38.9 nM | 493.6 Da LogP 4.59 TPSA 86.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)C…
|
| CHEMBL4463549 ChEMBL | P16083 | 7.40 ~39.8 nM | 336.4 Da LogP 2.50 TPSA 111.1 | ✓ Ro5 | ✓ Clean |
NCCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3)nc12
|
| CHEMBL1836822 ChEMBL | P16083 | 7.38 ~41.7 nM | 338.4 Da LogP 2.13 TPSA 89.7 | ✓ Ro5 | ✓ Clean |
C[N+](C)([O-])CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
|
| CHEMBL443429 ChEMBL | P16083 | 7.38 ~41.7 nM | 247.3 Da LogP 1.75 TPSA 88.0 | ✓ Ro5 | ✓ Clean |
CC(=O)NCCc1c[nH]c2ccc([N+](=O)[O-])cc12
|
Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).
| Ligand | Tanimoto | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|
| ZINC104896635 ZINC | 1.000 | 354.3 Da LogP -1.02 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
COc1cc2ccc(=O)oc2cc1O[C@H]1O[C@H](CO)[C@H](O)[C…
|
| ZINC104896638 ZINC | 1.000 | 354.3 Da LogP -1.02 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[…
|
| ZINC119632 ZINC | 1.000 | 314.4 Da LogP 4.13 TPSA 55.9 | ✓ Ro5 | Alert |
CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
|
| ZINC12353732 ZINC | 1.000 | 228.2 Da LogP 2.97 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1
|
| ZINC13099251 ZINC | 1.000 | 289.3 Da LogP 4.52 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
CN(N=O)c1ccc(/C=C\c2ccnc3ccccc23)cc1
|
| ZINC1615342 ZINC | 1.000 | 209.2 Da LogP -3.01 TPSA 104.4 | ✓ Ro5 | ✓ Clean |
OCCN(CCO)C(CO)(CO)CO
|
| ZINC1772820579 ZINC | 1.000 | 268.2 Da LogP 1.71 TPSA 90.4 | ✓ Ro5 | ✓ Clean |
N#Cc1nc2c(nc1C#N)-c1cc(F)c(F)cc1C2=O
|
| ZINC1857524289 ZINC | 1.000 | 228.2 Da LogP 2.97 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1
|
| ZINC19632912 ZINC | 1.000 | 240.3 Da LogP 2.82 TPSA 56.7 | ✓ Ro5 | ✓ Clean |
CC(C)Cn1cnc2c(N)nc3ccccc3c21
|
| ZINC20255888 ZINC | 1.000 | 305.2 Da LogP 2.20 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
O=S(=O)(Nc1ccccc1Br)N1CCCC1
|
| ZINC2043398 ZINC | 1.000 | 499.6 Da LogP 3.46 TPSA 139.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)c…
|
| ZINC205376278 ZINC | 1.000 | 354.3 Da LogP -1.02 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
COc1cc2oc(=O)ccc2cc1O[C@@H]1O[C@H](CO)[C@H](O)[…
|
| ZINC2382436648 ZINC | 1.000 | 353.0 Da LogP 3.92 TPSA 30.2 | ✓ Ro5 | ✓ Clean |
Brc1ccc(-c2nc3ccc(Br)cn3n2)cc1
|
| ZINC253994534 ZINC | 1.000 | 472.6 Da LogP 4.96 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c…
|
| ZINC31156113 ZINC | 1.000 | 354.3 Da LogP -1.02 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
COc1cc2oc(=O)ccc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)…
|
| ZINC33963622 ZINC | 1.000 | 295.3 Da LogP 3.03 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
COc1cc2c(cc1OC)-c1cc3cc(O)ccc3n1C2=O
|
| ZINC3820043 ZINC | 1.000 | 443.6 Da LogP 3.92 TPSA 78.4 | ✓ Ro5 | ✓ Clean |
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3…
|
| ZINC3869855 ZINC | 1.000 | 336.3 Da LogP 2.90 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
|
| ZINC39129916 ZINC | 1.000 | 359.4 Da LogP 3.22 TPSA 73.8 | ✓ Ro5 | ✓ Clean |
Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
|
| ZINC3950132 ZINC | 1.000 | 368.5 Da LogP 3.07 TPSA 89.2 | ✓ Ro5 | Alert |
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
|
| ZINC3954254 ZINC | 1.000 | 289.3 Da LogP 4.52 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
CN(N=O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
|
| ZINC4082214 ZINC | 1.000 | 354.3 Da LogP -1.02 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)…
|
| ZINC43153645 ZINC | 1.000 | 472.6 Da LogP 4.96 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…
|
| ZINC43202335 ZINC | 1.000 | 492.6 Da LogP 4.01 TPSA 96.9 | ✓ Ro5 | ✓ Clean |
CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc…
|
| ZINC4475105 ZINC | 1.000 | 252.2 Da LogP 0.42 TPSA 132.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
|
| ZINC4821732 ZINC | 1.000 | 270.3 Da LogP 4.89 TPSA 28.7 | ✓ Ro5 | ✓ Clean |
C(=C\c1c[nH]c2ccccc12)\c1ccc2ccccc2n1
|
| ZINC5499390 ZINC | 1.000 | 378.5 Da LogP 3.51 TPSA 58.9 | ✓ Ro5 | ✓ Clean |
CCN(CC)CCNc1ccc2nc(C)n3c4ccc(OC)cc4c(=O)c1c23
|
| ZINC587989 ZINC | 1.000 | 356.3 Da LogP 2.73 TPSA 100.7 | ✓ Ro5 | Alert |
COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])cc3)c(C)n…
|
| ZINC6576216 ZINC | 1.000 | 410.4 Da LogP 4.89 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccccc2c(O)c1[C@@H]1c2ccccc2Oc2c1c(=O)oc1…
|
| ZINC6576219 ZINC | 1.000 | 410.4 Da LogP 4.89 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
O=c1oc2ccccc2c(O)c1[C@H]1c2ccccc2Oc2c1c(=O)oc1c…
|
| ZINC6787 ZINC | 1.000 | 228.2 Da LogP 2.97 TPSA 60.7 | ✓ Ro5 | ✓ Clean |
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
|
| ZINC8616443 ZINC | 1.000 | 270.3 Da LogP 4.89 TPSA 28.7 | ✓ Ro5 | ✓ Clean |
C(=C/c1c[nH]c2ccccc12)\c1ccc2ccccc2n1
|
| ZINC8830553 ZINC | 1.000 | 476.8 Da LogP 4.68 TPSA 31.9 | ✓ Ro5 | ✓ Clean |
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
|
| ZINC901014 ZINC | 1.000 | 354.3 Da LogP -1.02 TPSA 138.8 | ✓ Ro5 | ✓ Clean |
COc1cc2ccc(=O)oc2cc1O[C@H]1O[C@@H](CO)[C@H](O)[…
|
| ZINC95616601 ZINC | 1.000 | 383.4 Da LogP 1.78 TPSA 107.0 | ✓ Ro5 | ✓ Clean |
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
|
| ZINC95938301 ZINC | 1.000 | 472.6 Da LogP 4.96 TPSA 68.7 | ✓ Ro5 | ✓ Clean |
C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(…
|
| ZINC95817928 ZINC | 0.865 | 304.4 Da LogP 4.07 TPSA 54.4 | ✓ Ro5 | Alert |
CC(C)=CCC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
|
| ZINC95817929 ZINC | 0.865 | 304.4 Da LogP 4.07 TPSA 54.4 | ✓ Ro5 | Alert |
CC(C)=CCC[C@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
|
| ZINC1910616 ZINC | 0.841 | 471.5 Da LogP 2.99 TPSA 150.2 | ✓ Ro5 | ✓ Clean |
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c…
|
| ZINC84200126 ZINC | 0.839 | 288.1 Da LogP 3.47 TPSA 30.2 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2nc3ccc(Br)cn3n2)cc1
|
| ZINC22011578 ZINC | 0.838 | 482.5 Da LogP 4.05 TPSA 113.1 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)…
|
| ZINC255004330 ZINC | 0.838 | 499.6 Da LogP 3.47 TPSA 127.7 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C=NN)cc1…
|
| ZINC84201238 ZINC | 0.813 | 292.1 Da LogP 3.30 TPSA 30.2 | ✓ Ro5 | ✓ Clean |
Fc1ccc(-c2nc3ccc(Br)cn3n2)cc1
|
| ZINC84221758 ZINC | 0.813 | 308.6 Da LogP 3.81 TPSA 30.2 | ✓ Ro5 | ✓ Clean |
Clc1ccc(-c2nc3ccc(Br)cn3n2)cc1
|
| ZINC1069091 ZINC | 0.809 | 340.3 Da LogP -1.32 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[…
|
| ZINC1368 ZINC | 0.809 | 340.3 Da LogP -1.32 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[…
|
| ZINC155651 ZINC | 0.809 | 340.3 Da LogP -1.32 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)…
|
| ZINC19968 ZINC | 0.809 | 340.3 Da LogP -1.32 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)…
|
| ZINC242718245 ZINC | 0.809 | 340.3 Da LogP -1.32 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[…
|
| ZINC3894277 ZINC | 0.809 | 340.3 Da LogP -1.32 TPSA 149.8 | ✓ Ro5 | ✓ Clean |
O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O…
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.