KpATCC43816 Protein target profile

alpha/beta hydrolase fold family protein

Accession: VK055_0681

Gene: AIK79304.1 3D evidence: Experimental + ColabFold model Metabolism Not in network UniProt A6T9G8
Export view
Length 330
Pocket druggability (P2Rank · Experimental) 0.927
Direct ligand evidence 0 249 total records
Functional annotation 0 EC 1 GO
Target summary

Strong target candidate with converging metabolic, structural and chemical evidence.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.93, FPocket 0.79). Use the 3D pocket comparison to verify whether they identify the same site. Experimental structure available At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.79. This is a computational pocket signal, not binding validation. Review the complete evidence below

Risks to review

Human similarity Top human hit identity: 33.333%. This target also has a predicted binding pocket (P2Rank 0.93) — check the ligand evidence before deprioritizing on off-target risk alone. Microbiome similarity 29 of 4744 screened genomes (0.6%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.93) — check the ligand evidence before deprioritizing on off-target risk alone.

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 (%)
33.333 Lower values reduce human off-target concern.
Human E-value
1.66e-11
Gut microbiome similarity
0.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG)
N
DEG identity (%)
32.673 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT
93.66 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

PDB experimental structure

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.927
Structure 5BOV
Pocket Pocket 1
Druggability (FPocket) 0.786
Structure 5BOV
Pocket Pocket 1
ColabFold model
P2Rank 0.845 · Pocket 1
FPocket 0.673 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 29 / 4744 genomes with a hit
Prevalence 0.6%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MNRLSLIRYTSAVALGLSTLWSAAVCAAEDAGAFDKIQQIRAGDLNIGYVDIGPRDGQPVILLHGWPYDIQSYAQVAPALAQKGYRVIVPYLRGYGTTRFLSASTPRNGQPSAMAADIVHLMDALNIRQADLAGFDWGARTADIVAALWPQRVKSLVSVSGYLISSQQIGEKPLPPQAELSWWYQFYFATPRGEAGYRQNTHDFAKFIWHQASPQWQFSDATFAKTARALDNPDHVAITISNYRWRLGLEKGEAKYAGYEQRLAALPPITVPTITLEGANNGAPHPAPASYRAKFTGKYEHRDLPGAVGHNPPQEDPTAFVQAVVDADRL

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization
Unknown

Gene Ontology (GO)

1
  • GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

25 records
Show feature table
Start End DB Term Name
53 326 PANTHER PTHR43798 MONOACYLGLYCEROL LIPASE
39 326 SUPERFAMILY SSF53474 alpha/beta-Hydrolases
39 326 InterPro IPR029058 Alpha/Beta hydrolase fold
28 330 Phobius NON_CYTOPLASMIC_DOMAIN Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1 28 SignalP_EUK SignalP-noTM SignalP-noTM
1 27 Phobius SIGNAL_PEPTIDE Signal peptide region
1 27 SignalP_GRAM_NEGATIVE SignalP-noTM SignalP-noTM
59 186 Pfam PF00561 alpha/beta hydrolase fold
59 186 InterPro IPR000073 Alpha/beta hydrolase fold-1
1 9 Phobius SIGNAL_PEPTIDE_N_REGION N-terminal region of a signal peptide.
1 33 SignalP_GRAM_POSITIVE SignalP-TM SignalP-TM
22 27 Phobius SIGNAL_PEPTIDE_C_REGION C-terminal region of a signal peptide.
10 21 Phobius SIGNAL_PEPTIDE_H_REGION Hydrophobic region of a signal peptide.
27 330 Gene3D G3DSA:3.40.50.1820 alpha/beta hydrolase
27 330 InterPro IPR029058 Alpha/Beta hydrolase fold
146 159 PRINTS PR00412 Epoxide hydrolase signature
146 159 InterPro IPR000639 Epoxide hydrolase-like
132 145 PRINTS PR00412 Epoxide hydrolase signature
132 145 InterPro IPR000639 Epoxide hydrolase-like
305 327 PRINTS PR00412 Epoxide hydrolase signature
305 327 InterPro IPR000639 Epoxide hydrolase-like
64 82 PRINTS PR00412 Epoxide hydrolase signature
64 82 InterPro IPR000639 Epoxide hydrolase-like
84 99 PRINTS PR00412 Epoxide hydrolase signature
84 99 InterPro IPR000639 Epoxide hydrolase-like

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.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

Pocket score High Medium Low
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

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1
0.927
Likely same site as FPocket 1 4.8 Å 11 shared residues 92% of smaller site
Show in viewer
Surrounding area
Pocket 2 P2Rank #2
0.039
Show in viewer
Surrounding area
Pocket 3 P2Rank #3
0.038
Show in viewer
Surrounding area
Pocket 4 P2Rank #4
0.017
Show in viewer
Surrounding area
Pocket 5 P2Rank #5
0.017
Show in viewer
Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #1
0.786
Likely same site as P2Rank 1 4.8 Å 11 shared residues 92% of smaller site
Show in viewer
Surrounding area
Pocket 2 FPocket #2
0.328
Show in viewer
Surrounding area
All structural evidence 1 experimental · 1 predicted

Structural evidence

1 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry Method Resolution Chain Coverage Links Status
PDB 5BOV
X-ray — A —
PDBe RCSB PDBj File
Viewing
ColabFold VK055_0681
ColabFold — — full sequence — Loaded

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.

249 records
Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records
Transferred evidence 199 records from similar proteins
Structural ligands 99 0 loaded crystals
Measured bioactivity 100 direct and transferred ChEMBL records
Proposed compounds 50 similarity-based ZINC candidates
Best available ligand signal
15P PDB via homolog 1529.8 Da · LogP 0.17 · TPSA 334.1 Open detail RCSB PDB
1LF PDB via homolog Detail RCSB PDB
1P8 PDB via homolog Detail RCSB PDB
3C5 PDB via homolog Detail RCSB PDB
49G PDB via homolog Detail RCSB PDB

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.

Show only:
Ligand Source crystal UniProt (homolog) MW · LogP · TPSA Lipinski PAINS SMILES
15P RCSB PDB
1ZD3
P34913 1529.8 Da LogP 0.17 TPSA 334.1 2 viol. ✓ Clean COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…
1LF RCSB PDB
4JNC
P34913 408.4 Da LogP 2.77 TPSA 83.0 ✓ Ro5 ✓ Clean Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC
1P8 RCSB PDB
5AKK
P34913 212.0 Da LogP 1.94 TPSA 29.1 ✓ Ro5 ✓ Clean c1cc2c(cc1Br)NC(=O)C2
3C5 RCSB PDB
4Y2P
P34913 198.3 Da LogP 2.47 TPSA 24.9 ✓ Ro5 ✓ Clean CNCc1cccc(c1)c2cccnc2
49G RCSB PDB
4Y2J
P34913 215.3 Da LogP 1.75 TPSA 29.9 ✓ Ro5 ✓ Clean Cn1ccc(n1)CNCCc2ccccc2
49N RCSB PDB
4Y2Q
P34913 231.2 Da LogP 1.51 TPSA 28.2 ✓ Ro5 ✓ Clean c1cc(c(nc1)N2CCNCC2)C(F)(F)F
49O RCSB PDB
4Y2R
P34913 188.2 Da LogP 0.36 TPSA 52.0 ✓ Ro5 ✓ Clean c1cc(c(nc1)N2CCNCC2)C#N
49P RCSB PDB
4Y2S
P34913 228.2 Da LogP 2.60 TPSA 38.0 ✓ Ro5 ✓ Clean c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F
49Q RCSB PDB
4Y2T
P34913 242.3 Da LogP 3.19 TPSA 29.5 ✓ Ro5 ✓ Clean c1ccc(cc1)COc2ccc(cc2)CCCO
49R RCSB PDB
4Y2U
P34913 248.3 Da LogP 2.55 TPSA 50.4 ✓ Ro5 ✓ Clean CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2NC1
49Z RCSB PDB
4Y2Y
P34913 249.4 Da LogP 3.53 TPSA 12.0 ✓ Ro5 ✓ Clean Cc1ccc(s1)CNCCc2ccccc2F
4A0 RCSB PDB
4Y2X
P34913 285.4 Da LogP 4.09 TPSA 32.3 ✓ Ro5 Alert c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O
4A5 RCSB PDB
4Y2V
P34913 245.1 Da LogP 1.61 TPSA 55.1 ✓ Ro5 ✓ Clean c1c(c(nn1CC(=O)O)C2CC2)Br
4UA RCSB PDB
5ALH
P34913 521.7 Da LogP 4.53 TPSA 87.7 1 viol. ✓ Clean Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(cc…
4VY RCSB PDB
5AI4
P34913 231.1 Da LogP 1.27 TPSA 36.4 ✓ Ro5 ✓ Clean CN(CCO)c1ccc(cn1)Br
4XH RCSB PDB
5AI6
P34913 208.1 Da LogP 3.00 TPSA 12.9 ✓ Ro5 ✓ Clean c1cc2c(cccn2)c(c1)Br
5DQ RCSB PDB
5ALS
P34913 410.4 Da LogP 3.86 TPSA 87.7 ✓ Ro5 ✓ Clean c1cc(ccc1c2[nH]c3c(ccnc3n2)S(=O)(=O)NC4CCCC4)C(…
5ZM RCSB PDB
5ALN
P34913 255.3 Da LogP 3.72 TPSA 29.1 ✓ Ro5 ✓ Clean CC1(c2cc(ccc2NC1=O)c3ccc(cc3)F)C
6N0 RCSB PDB
5AKE
P34913 378.4 Da LogP 3.76 TPSA 66.5 ✓ Ro5 ✓ Clean c1ccc2c(c1)-c3cc(ccc3S2(=O)=O)NC(=O)N4CCC(CC4)(…
6N4 RCSB PDB
5AKJ
P34913 194.3 Da LogP 1.65 TPSA 48.9 ✓ Ro5 ✓ Clean c1ccc2c(c1)[nH]c(n2)SCCO
6N6 RCSB PDB
5AKG
P34913 183.3 Da LogP 1.85 TPSA 51.8 ✓ Ro5 ✓ Clean c1cc(sc1)c2nnc(s2)N
6N8 RCSB PDB
5AKL
P34913 304.4 Da LogP 4.27 TPSA 34.0 ✓ Ro5 ✓ Clean c1ccc(cc1)C(CCNC(=O)n2cccc2)c3ccccc3
6NF RCSB PDB
5AKI
P34913 256.4 Da LogP 3.46 TPSA 53.6 ✓ Ro5 ✓ Clean c1cnccc1c2cc(n[nH]2)NCC3CCCCC3
6NJ RCSB PDB
5AKY
P34913 222.3 Da LogP 3.35 TPSA 28.7 ✓ Ro5 ✓ Clean c1ccc(cc1)CCc2c3ccccc3[nH]n2
6NM RCSB PDB
5AKH
P34913 289.3 Da LogP 4.16 TPSA 41.6 ✓ Ro5 ✓ Clean c1cc(cc(c1)C(F)(F)F)c2c(cn[nH]2)c3ccncc3
6NX RCSB PDB
5AKZ
P34913 156.2 Da LogP 1.25 TPSA 41.1 ✓ Ro5 ✓ Clean CNC(=O)NC1CCCCC1
6NZ RCSB PDB
5AM5
P34913 219.3 Da LogP 3.38 TPSA 32.9 ✓ Ro5 ✓ Clean CCCC1=CC(=CNC1=O)C2CCCCC2
6TZ RCSB PDB
5ALV
P34913 162.2 Da LogP 2.22 TPSA 28.7 ✓ Ro5 ✓ Clean c1cc(cc(c1)F)c2cc[nH]n2
7GM RCSB PDB
5ALM
P34913 277.4 Da LogP 3.66 TPSA 12.5 ✓ Ro5 ✓ Clean C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC
7WI RCSB PDB
4C4Y
P34913 228.7 Da LogP 2.11 TPSA 50.4 ✓ Ro5 ✓ Clean COCCNC(=O)Nc1cccc(c1)Cl
8NY RCSB PDB
5AKX
P34913 244.0 Da LogP 2.17 TPSA 28.7 ✓ Ro5 ✓ Clean c1cc2c(cc1I)cn[nH]2
8S9 RCSB PDB
5MWA
P34913 410.3 Da LogP 6.68 TPSA 63.3 1 viol. ✓ Clean c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4…
8TM RCSB PDB
5ALR
P34913 321.3 Da LogP 4.99 TPSA 37.8 ✓ Ro5 ✓ Clean c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)SC(F)(F)F
9XZ RCSB PDB
5ALT
P34913 258.3 Da LogP 1.58 TPSA 82.5 ✓ Ro5 ✓ Clean Cn1nc(nn1)c2cc(cnc2N)c3ccsc3
A0J RCSB PDB
5ALO
P34913 317.4 Da LogP 3.54 TPSA 46.9 ✓ Ro5 ✓ Clean C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4
AUB RCSB PDB
3WKE
P34913 412.5 Da LogP 4.34 TPSA 87.7 ✓ Ro5 ✓ Clean c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)C…
B7H RCSB PDB
5ALY
P34913 284.3 Da LogP 2.63 TPSA 81.6 ✓ Ro5 ✓ Clean Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N
BSU RCSB PDB
2ZJF
P95276 212.3 Da LogP 3.33 TPSA 41.1 ✓ Ro5 ✓ Clean c1ccc(cc1)NC(=O)Nc2ccccc2
BXV RCSB PDB
6AUM
P34913 438.4 Da LogP 4.80 TPSA 96.9 ✓ Ro5 ✓ Clean c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(…
CDU RCSB PDB
1EK2
P34914 282.5 Da LogP 4.76 TPSA 41.1 ✓ Ro5 ✓ Clean CCCCCCCCCCNC(=O)NC1CCCCC1
CIU RCSB PDB
1VJ5
P34913 344.2 Da LogP 3.75 TPSA 41.1 ✓ Ro5 ✓ Clean c1cc(ccc1NC(=O)NC2CCCCC2)I
CPU RCSB PDB
1CR6
P34914 260.4 Da LogP 3.25 TPSA 41.1 ✓ Ro5 ✓ Clean c1ccc(cc1)CCCNC(=O)NC2CCCCC2
DUL RCSB PDB
5ALX
P34913 263.4 Da LogP 3.63 TPSA 43.1 ✓ Ro5 ✓ Clean CCSc1cccc(c1)c2ccc(s2)C(=O)N
E3N RCSB PDB
6FR2
P34913 493.5 Da LogP 3.14 TPSA 97.0 ✓ Ro5 ✓ Clean CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3…
FCW RCSB PDB
5ALD
P34913 215.3 Da LogP 3.23 TPSA 29.1 ✓ Ro5 ✓ Clean c1cc2c(cc1C3CCCCC3)CC(=O)N2
FVS RCSB PDB
4J03
P34913 606.8 Da LogP 8.68 TPSA 57.5 2 viol. ✓ Clean C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC…
G3Q RCSB PDB
6HGV
P34913 363.5 Da LogP 3.27 TPSA 82.6 ✓ Ro5 ✓ Clean CC(C)(C)NC[C@H](COc1ccc(cc1)NC(=O)NC2CCCCC2)O
G3T RCSB PDB
6HGX
P34913 389.5 Da LogP 4.02 TPSA 62.8 ✓ Ro5 ✓ Clean CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O)NC3CCC…
G3W RCSB PDB
6HGW
P34913 321.4 Da LogP 4.95 TPSA 21.3 ✓ Ro5 ✓ Clean c1ccc(cc1)Oc2ccc(cc2)CNCCc3ccc(cc3)F
GVG RCSB PDB
5AK4
P34913 158.2 Da LogP 2.39 TPSA 28.7 ✓ Ro5 ✓ Clean Cc1c(c[nH]n1)c2ccccc2
GZP RCSB PDB
5ALQ
P34913 228.3 Da LogP 2.84 TPSA 48.9 ✓ Ro5 ✓ Clean c1ccc(cc1)c2cc(n[nH]2)C3(CCCC3)O
HD2 RCSB PDB
5ALU
P34913 426.6 Da LogP 3.00 TPSA 96.4 ✓ Ro5 ✓ Clean c1c(c(nc(n1)N[C@H]2CCOC2)C3CCCC3)C(=O)NC4[C@@H]…
I23 RCSB PDB
4HAI
P34913 406.6 Da LogP 3.85 TPSA 66.5 ✓ Ro5 ✓ Clean Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCC…
II6 RCSB PDB
5ALL
P34913 157.3 Da LogP 0.99 TPSA 46.2 ✓ Ro5 ✓ Clean C[C@@H]1C[C@@H](C[C@@H](C1)CO)CN
J0U RCSB PDB
7EBA
P34913 438.5 Da LogP 5.61 TPSA 96.2 1 viol. ✓ Clean CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3…
JF6 RCSB PDB
5AI0
P34913 161.2 Da LogP 1.32 TPSA 64.9 ✓ Ro5 ✓ Clean c1ccc(cc1)c2c(non2)N
JQN RCSB PDB
5ALW
P34913 297.4 Da LogP 3.46 TPSA 46.2 ✓ Ro5 ✓ Clean Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3
K2T RCSB PDB
5AI8
P34913 164.2 Da LogP 2.19 TPSA 38.9 ✓ Ro5 ✓ Clean Cc1ccc2c(c1)sc(n2)N
K78 RCSB PDB
5AI9
P34913 376.3 Da LogP 5.17 TPSA 32.3 1 viol. Alert CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2
KJU RCSB PDB
5AIB
P34913 183.6 Da LogP 1.67 TPSA 38.3 ✓ Ro5 ✓ Clean c1cc2c(cc1Cl)NC(=O)CO2
KUF RCSB PDB
5AM2
P34913 159.2 Da LogP 1.84 TPSA 32.9 ✓ Ro5 ✓ Clean Cc1ccc2c(c1)C(=O)NC=C2
KWB RCSB PDB
5AIA
P34913 219.3 Da LogP 1.80 TPSA 60.4 ✓ Ro5 ✓ Clean c1cc(c(cc1C2CCCCC2)C(=O)[O-])O
LWS RCSB PDB
5AM0
P34913 258.3 Da LogP 3.06 TPSA 34.0 ✓ Ro5 ✓ Clean CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C
MVJ RCSB PDB
5AM4
P34913 285.4 Da LogP 3.73 TPSA 38.3 ✓ Ro5 ✓ Clean c1cc2c(cc1C3CCCCC3)C4(CCOCC4)C(=O)N2
MZL RCSB PDB
3OTQ
P34913 369.4 Da LogP 4.14 TPSA 72.7 ✓ Ro5 ✓ Clean CCc1cc(nn1c2ccc(cc2)NC(=O)c3cccnc3)c4cccnc4
NC3 RCSB PDB
1ZD2
P34913 200.2 Da LogP 0.70 TPSA 78.4 ✓ Ro5 ✓ Clean C1CCC(CC1)NC(=O)NCC(=O)O
NC4 RCSB PDB
1ZD3
P34913 228.3 Da LogP 1.48 TPSA 78.4 ✓ Ro5 ✓ Clean C1CCC(CC1)NC(=O)NCCCC(=O)O
NC6 RCSB PDB
1ZD4
P34913 256.3 Da LogP 2.26 TPSA 78.4 ✓ Ro5 ✓ Clean C1CCC(CC1)NC(=O)NCCCCCC(=O)O
NC7 RCSB PDB
1ZD5
P34913 270.4 Da LogP 2.65 TPSA 78.4 ✓ Ro5 ✓ Clean C1CCC(CC1)NC(=O)NCCCCCCC(=O)O
OE1 RCSB PDB
5ALF
P34913 357.5 Da LogP 4.04 TPSA 66.1 ✓ Ro5 ✓ Clean CCCN(CCC)S(=O)(=O)c1ccc2c(c1)nc([nH]2)c3ccccc3
ONR RCSB PDB
5ALE
P34913 195.6 Da LogP 2.70 TPSA 46.3 ✓ Ro5 ✓ Clean c1cc(c(cc1Cl)c2ccno2)O
PTG RCSB PDB
6I5G
P34913 316.4 Da LogP 5.01 TPSA 54.4 1 viol. ✓ Clean CCCCC\C=C\C=C1[C@H](C=CC1=O)C\C=C\CCCC(=O)O
Q3B RCSB PDB
5ALI
P34913 542.6 Da LogP 5.03 TPSA 142.1 2 viol. ✓ Clean COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)C[C@@H]4…
QYD RCSB PDB
5ALP
P34913 343.4 Da LogP 3.92 TPSA 75.5 ✓ Ro5 ✓ Clean c1ccc(cc1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O…
R4N RCSB PDB
5ALG
P34913 481.0 Da LogP 4.55 TPSA 67.9 ✓ Ro5 ✓ Clean c1ccc2c(c1)OC[C@@H](O2)CNC(=O)c3ccc4c(c3)N(C(=O…
S0A RCSB PDB
3WK4
P34913 204.3 Da LogP 2.61 TPSA 41.1 ✓ Ro5 ✓ Clean C[C@H](C1CC1)NC(=O)Nc2ccccc2
S0B RCSB PDB
3WK6
P34913 220.3 Da LogP 2.31 TPSA 24.4 ✓ Ro5 ✓ Clean C[C@@H]1CN=C(S1)NCCc2ccccc2
S0C RCSB PDB
3WK5
P34913 210.3 Da LogP 2.66 TPSA 42.0 ✓ Ro5 ✓ Clean c1csc(n1)NC(=O)CC2CCCC2
S0D RCSB PDB
3WK7
P34913 198.2 Da LogP 1.96 TPSA 46.5 ✓ Ro5 ✓ Clean Cn1cc(cn1)c2[nH]c3ccccc3n2
S0E RCSB PDB
3WK8
P34913 218.2 Da LogP 2.90 TPSA 38.9 ✓ Ro5 ✓ Clean c1cc2c(cc1C(F)(F)F)sc(n2)N
S0F RCSB PDB
3WK9
P34913 269.2 Da LogP 3.08 TPSA 38.9 ✓ Ro5 ✓ Clean c1cc(ccc1Cc2cnc(s2)N)Br
S0G RCSB PDB
3WKA
P34913 224.3 Da LogP -0.35 TPSA 84.1 ✓ Ro5 ✓ Clean CN1C(=C(C(=O)NC1=O)N2CCCCC2)N
S0I RCSB PDB
3WKB
P34913 238.3 Da LogP 2.65 TPSA 32.3 ✓ Ro5 ✓ Clean c1ccc(cc1)CN2CC(=O)Nc3c2cccc3
S0J RCSB PDB
3WKC
P34913 277.4 Da LogP 2.99 TPSA 53.1 ✓ Ro5 ✓ Clean Cc1cc(c(n1C[C@H]2CCCO2)C)c3csc(n3)N
S0K RCSB PDB
3WKD
P34913 288.4 Da LogP 2.84 TPSA 41.6 ✓ Ro5 ✓ Clean c1ccc(c(c1)NC(=O)c2ccsc2)N3CCOCC3
S38 RCSB PDB
3ANS
P34913 262.3 Da LogP 2.84 TPSA 52.9 ✓ Ro5 ✓ Clean c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N
S74 RCSB PDB
4X6X
P34913 484.6 Da LogP 5.21 TPSA 78.9 1 viol. ✓ Clean c1ccc(cc1)[C@@H]2[C@@H](C2NC(=O)N3CCC(CC3)Oc4cc…
SNO RCSB PDB
5YB5
A0A0R5NGA4 165.1 Da LogP 1.67 TPSA 55.7 ✓ Ro5 ✓ Clean c1cc(ccc1[C@H]2CO2)[N+](=O)[O-]
SZC RCSB PDB
5FP0
P34913 409.4 Da LogP 4.47 TPSA 74.8 ✓ Ro5 ✓ Clean c1cc2c(c(c1)S(=O)(=O)NC3CCCC3)[nH]c(n2)c4ccc(cc…
T5J RCSB PDB
5ALJ
P34913 282.3 Da LogP 4.44 TPSA 45.2 ✓ Ro5 ✓ Clean Cc1ccc(cc1F)Nc2cc(c3c(n2)cccc3O)C
TGX RCSB PDB
5AIC
P34913 179.2 Da LogP 2.04 TPSA 29.1 ✓ Ro5 ✓ Clean Cc1ccc2c(c1)SCC(=O)N2
TK9 RCSB PDB
7A7G
P34913 409.4 Da LogP 4.30 TPSA 75.6 ✓ Ro5 ✓ Clean CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)…
V2Z RCSB PDB
5AK5
P34913 215.3 Da LogP 1.78 TPSA 58.6 ✓ Ro5 ✓ Clean CCCC1=NC(=CNC1=O)c2cccnc2
W9L RCSB PDB
4C4Z
P34913 214.3 Da LogP 2.98 TPSA 41.1 ✓ Ro5 ✓ Clean CCNC(=O)Nc1cccc2c1cccc2
W9M RCSB PDB
4C4X
P34913 233.1 Da LogP 3.09 TPSA 32.3 ✓ Ro5 ✓ Clean CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl
XM0 RCSB PDB
5AK3
P34913 133.2 Da LogP 1.11 TPSA 26.0 ✓ Ro5 ✓ Clean c1ccc2c(c1)CC(C2)N
XQ9 RCSB PDB
5ALZ
P34913 355.5 Da LogP 1.68 TPSA 78.5 ✓ Ro5 ✓ Clean CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3
YPN RCSB PDB
5AK6
P34913 189.7 Da LogP 1.82 TPSA 33.1 ✓ Ro5 ✓ Clean c1cc(ncc1Cl)SCCO
ZYI RCSB PDB
3PDC
P34913 278.7 Da LogP 4.00 TPSA 55.1 ✓ Ro5 ✓ Clean c1cc2c(cc1Cl)nc(o2)NC(=O)CC3CCCC3

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.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A6T9G8

Structure

PDB 5BOV

Chemistry

ChEMBL CHEMBL3327073 ChEMBL CHEMBL3818875 ChEMBL CHEMBL5746598 ChEMBL CHEMBL5891245 ChEMBL CHEMBL6038062 ChEMBL CHEMBL4752831 ChEMBL CHEMBL556717 ChEMBL CHEMBL4748112 ChEMBL CHEMBL3401636 ChEMBL CHEMBL3401639 ChEMBL CHEMBL4740401 ChEMBL CHEMBL4781745 ChEMBL CHEMBL3325465 ChEMBL CHEMBL5570637 ChEMBL CHEMBL5571161 ChEMBL CHEMBL592741 ChEMBL CHEMBL4764213 ChEMBL CHEMBL589138 ChEMBL CHEMBL556234 ChEMBL CHEMBL4743434 ChEMBL CHEMBL4752121 ChEMBL CHEMBL592743 ChEMBL CHEMBL3327074 ChEMBL CHEMBL3327066 ChEMBL CHEMBL4741174 ChEMBL CHEMBL4756077 ChEMBL CHEMBL4780369 ChEMBL CHEMBL5612019 ChEMBL CHEMBL1257405 ChEMBL CHEMBL1257514 ChEMBL CHEMBL1257517 ChEMBL CHEMBL1257758 ChEMBL CHEMBL1257759 ChEMBL CHEMBL1257879 ChEMBL CHEMBL1609005 ChEMBL CHEMBL1817677 ChEMBL CHEMBL1818385 ChEMBL CHEMBL1818387 ChEMBL CHEMBL1818390 ChEMBL CHEMBL1818404 ChEMBL CHEMBL1818407 ChEMBL CHEMBL1818408 ChEMBL CHEMBL2313193 ChEMBL CHEMBL374322 ChEMBL CHEMBL4641404 ChEMBL CHEMBL4643551 ChEMBL CHEMBL4746902 ChEMBL CHEMBL4750771 ChEMBL CHEMBL4752759 ChEMBL CHEMBL4759033 ChEMBL CHEMBL4786305 ChEMBL CHEMBL4872738 ChEMBL CHEMBL5084744 ChEMBL CHEMBL5180183 ChEMBL CHEMBL5197282 ChEMBL CHEMBL5197431 ChEMBL CHEMBL5204900 ChEMBL CHEMBL5207628 ChEMBL CHEMBL5567500 ChEMBL CHEMBL5591117 ChEMBL CHEMBL562081 ChEMBL CHEMBL5984913 ChEMBL CHEMBL3327087 ChEMBL CHEMBL589376 ChEMBL CHEMBL5612868 ChEMBL CHEMBL3327068 ChEMBL CHEMBL4749102 ChEMBL CHEMBL1766285 ChEMBL CHEMBL1818402 ChEMBL CHEMBL2031797 ChEMBL CHEMBL2031812 ChEMBL CHEMBL221793 ChEMBL CHEMBL2397137 ChEMBL CHEMBL2397138 ChEMBL CHEMBL2397140 ChEMBL CHEMBL2397141 ChEMBL CHEMBL2397142 ChEMBL CHEMBL2397146 ChEMBL CHEMBL2397147 ChEMBL CHEMBL2397149 ChEMBL CHEMBL243335 ChEMBL CHEMBL244192 ChEMBL CHEMBL244405 ChEMBL CHEMBL3222118 ChEMBL CHEMBL3263297 ChEMBL CHEMBL3353250 ChEMBL CHEMBL3677982 ChEMBL CHEMBL3677983 ChEMBL CHEMBL3677985 ChEMBL CHEMBL3677987 ChEMBL CHEMBL3677988 ChEMBL CHEMBL3677989 ChEMBL CHEMBL3899098 ChEMBL CHEMBL3901070 ChEMBL CHEMBL3928540 ChEMBL CHEMBL4535555 ChEMBL CHEMBL4749079 ChEMBL CHEMBL5093683 ChEMBL CHEMBL5883141 ChEMBL KC4