KpATCC43816 Protein target profile

short chain dehydrogenase family protein

Accession: VK055_1206

Gene: AIK79829.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GW04

Export view

Length 235

Pocket druggability (P2Rank · AlphaFold DB model) 0.916

Direct ligand evidence 0 166 total records

Functional annotation 0 EC 1 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

Second pocket predictor agrees P2Rank predicted binding-site probability 0.92. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 16 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 (%): 27.0 Lower values reduce human off-target concern.
Human E-value: 1.04e-09
Gut microbiome similarity: 0.2% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 35.714 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 95.51 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

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) 0.916

Structure A0A0H3GW04

Pocket Pocket 1

Druggability (FPocket) 0.282

Structure A0A0H3GW04

Pocket Pocket 18

ColabFold model

P2Rank 0.899 · Pocket 1

FPocket 0.65 · Pocket 4

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 8 / 4744 genomes with a hit

Prevalence 0.2%

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.

MKSDQHNTILIVGASRGLGHAMAATFLQHGWEVIGTVRDLSSHTPLHDLAKTHPLRLRLATLDIRDEAQLTALQATLPAASLDILFVNAGTTNRDPSQTIGDVSTEEFYQVMLTNALAPMRVIERLQQAVKPQGLLGVMSSGQGSLTNNLTGQRELYRGSKAALNMFMRSFAARPSSASHPLVVMAPGWIRTELGGADAPLTIEETIPRLVNVLLDKRQRPGLEYLDYQGRTVPW

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Subcellular localization

Localization: Extracellular

Gene Ontology (GO)

GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
7	195	Pfam	PF00106	short chain dehydrogenase
7	195	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
6	235	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
6	235	InterPro	IPR036291	NAD(P)-binding domain superfamily
1	235	Gene3D	G3DSA:3.40.50.720	-
8	25	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
8	25	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
80	91	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
80	91	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
178	195	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
178	195	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
157	176	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
157	176	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
7	235	PANTHER	PTHR45458	SHORT-CHAIN DEHYDROGENASE/REDUCTASE SDR

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

0.916

Likely same site as FPocket 18 3.0 Å 33 shared residues 89% of smaller site

Show in viewer

Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #18

0.282 Unusual size

Likely same site as P2Rank 1 3.0 Å 33 shared residues 89% of smaller site

Show in viewer

Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

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
AlphaFold DB AF_A0A0H3GW04	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1206	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.

166 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 116 records from similar proteins

Structural ligands 16 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

5SD PDB via homolog 288.4 Da · LogP 4.17 · TPSA 34.1 Open detail RCSB PDB

AND PDB via homolog Detail RCSB PDB

AOM PDB via homolog Detail RCSB PDB

ASD PDB via homolog Detail RCSB PDB

DHT PDB via homolog Detail RCSB PDB

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
5SD RCSB PDB	1QYW	P14061	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([…`
AND RCSB PDB	3DHE	P14061	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(…`
AOM RCSB PDB	3KM0	P14061	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4…`
ASD RCSB PDB	1QYX	P14061	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]…`
DHT RCSB PDB	1DHT	P14061	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([…`
E2B RCSB PDB	3HB4	P14061	405.5 Da LogP 4.18 TPSA 83.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]…`
EM9 RCSB PDB	6DTP	P14061	560.3 Da LogP 8.21 TPSA 60.8	2 viol.	✓ Clean	`CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3…`
EQI RCSB PDB	1EQU	P14061	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O`
EST RCSB PDB	1A27	P14061	272.4 Da LogP 3.61 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H…`
F0A RCSB PDB	6CGC	P14061	435.6 Da LogP 4.19 TPSA 92.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H…`
F0D RCSB PDB	6CGE	P14061	496.5 Da LogP 5.41 TPSA 63.3	1 viol.	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]…`
F3V RCSB PDB	6CI9	A0QP46	73.1 Da LogP -0.47 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)CN`
HYC RCSB PDB	1I5R	P14061	677.8 Da LogP 4.54 TPSA 186.1	2 viol.	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]…`
J3Z RCSB PDB	6MNC	P14061	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O`
NCA RCSB PDB	5WQP	Q9HWU9	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
TES RCSB PDB	1JTV	P14061	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(…`

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
CHEMBL4457145 ChEMBL	P14061	10.00 ~0.1 nM	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)…`
CHEMBL4529443 ChEMBL	P14061	10.00 ~0.1 nM	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F…`
CHEMBL4063985 ChEMBL	P14061	9.70 ~0.2 nM	380.8 Da LogP 5.30 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O`
CHEMBL4103524 ChEMBL	P14061	9.52 ~0.3 nM	394.8 Da LogP 5.60 TPSA 46.5	1 viol.	✓ Clean	`COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl`
CHEMBL4101264 ChEMBL	P14061	9.40 ~0.4 nM	360.4 Da LogP 4.95 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O`
CHEMBL4283851 ChEMBL	P14061	9.40 ~0.4 nM	433.2 Da LogP 6.08 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c…`
CHEMBL4063839 ChEMBL	P14061	9.30 ~0.5 nM	366.8 Da LogP 4.99 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1c(F)ccc(O)c1F`
CHEMBL4079675 ChEMBL	P14061	9.30 ~0.5 nM	415.2 Da LogP 5.95 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl`
CHEMBL4454887 ChEMBL	P14061	9.30 ~0.5 nM	431.7 Da LogP 6.46 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1…`
CHEMBL4466918 ChEMBL	P14061	9.22 ~0.6 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)…`
CHEMBL4546082 ChEMBL	P14061	9.15 ~0.7 nM	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)s1)…`
CHEMBL4464314 ChEMBL	P14061	9.10 ~0.8 nM	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)…`
CHEMBL4077264 ChEMBL	P14061	9.05 ~0.9 nM	374.4 Da LogP 5.26 TPSA 46.5	1 viol.	✓ Clean	`COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C`
CHEMBL4286251 ChEMBL	P14061	9.05 ~0.9 nM	378.4 Da LogP 5.09 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O`
CHEMBL4071245 ChEMBL	P14061	8.96 ~1.1 nM	445.9 Da LogP 3.87 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL4099360 ChEMBL	P14061	8.92 ~1.2 nM	350.8 Da LogP 5.28 TPSA 37.3	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(Cl)c2)s1)c1c(F)ccc(O)c1F`
CHEMBL4290218 ChEMBL	P14061	8.92 ~1.2 nM	392.4 Da LogP 5.39 TPSA 46.5	1 viol.	✓ Clean	`COc1c(C)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc…`
CHEMBL4441152 ChEMBL	P14061	8.92 ~1.2 nM	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c…`
CHEMBL4062959 ChEMBL	P14061	8.89 ~1.3 nM	380.8 Da LogP 5.29 TPSA 46.5	1 viol.	✓ Clean	`COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl`
CHEMBL4062685 ChEMBL	P14061	8.85 ~1.4 nM	521.0 Da LogP 4.96 TPSA 70.1	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL4072794 ChEMBL	P14061	8.85 ~1.4 nM	463.8 Da LogP 4.00 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL4582194 ChEMBL	P14061	8.85 ~1.4 nM	471.5 Da LogP 5.43 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4287575 ChEMBL	P14061	8.82 ~1.5 nM	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc3[nH]ccc23)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4291714 ChEMBL	P14061	8.77 ~1.7 nM	384.8 Da LogP 5.13 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4538007 ChEMBL	P14061	8.77 ~1.7 nM	488.0 Da LogP 5.95 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL3629585 ChEMBL	P14061	8.70 ~2.0 nM	634.4 Da LogP 7.09 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F…`
CHEMBL3629590 ChEMBL	P14061	8.70 ~2.0 nM	435.5 Da LogP 4.53 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1c(F)c…`
CHEMBL4585585 ChEMBL	P14061	8.70 ~2.0 nM	521.5 Da LogP 6.02 TPSA 83.5	2 viol.	✓ Clean	`Cc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1NS(…`
CHEMBL4060257 ChEMBL	P14061	8.68 ~2.1 nM	507.0 Da LogP 4.65 TPSA 81.1	1 viol.	Alert	`CC(=O)N1CCN(Cc2cc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s…`
CHEMBL4082298 ChEMBL	P14061	8.68 ~2.1 nM	461.9 Da LogP 4.93 TPSA 77.2	✓ Ro5	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL373257 ChEMBL	P14061	8.66 ~2.2 nM	497.5 Da LogP 6.23 TPSA 69.6	1 viol.	✓ Clean	`Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F…`
CHEMBL4078356 ChEMBL	P14061	8.66 ~2.2 nM	411.4 Da LogP 3.21 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s…`
CHEMBL4443578 ChEMBL	P14061	8.64 ~2.3 nM	525.5 Da LogP 5.85 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(F)c(NS(=O)(=O)c3ccc(F)cc3)c2)s…`
CHEMBL4091749 ChEMBL	P14061	8.62 ~2.4 nM	401.2 Da LogP 5.64 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1c(F)ccc(O)c…`
CHEMBL4450585 ChEMBL	P14061	8.62 ~2.4 nM	652.4 Da LogP 7.23 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F…`
CHEMBL4102153 ChEMBL	P14061	8.60 ~2.5 nM	429.4 Da LogP 3.35 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL4099681 ChEMBL	P14061	8.57 ~2.7 nM	447.4 Da LogP 3.49 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL5089787 ChEMBL	P14061	8.57 ~2.7 nM	341.8 Da LogP 4.89 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(Cl)c2)o1`
CHEMBL5080299 ChEMBL	P14061	8.54 ~2.9 nM	335.4 Da LogP 4.85 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1`
CHEMBL5090458 ChEMBL	P14061	8.54 ~2.9 nM	376.2 Da LogP 5.54 TPSA 53.7	1 viol.	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(Cl)c(O)c(Cl)c2)o1`
CHEMBL4071588 ChEMBL	P14061	8.52 ~3.0 nM	332.3 Da LogP 4.34 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)cc2)s1)c1c(F)ccc(O)c1F`
CHEMBL4537350 ChEMBL	P14061	8.52 ~3.0 nM	417.7 Da LogP 6.16 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1c(Cl)ccc(O)…`
CHEMBL4286141 ChEMBL	P14061	8.51 ~3.1 nM	368.3 Da LogP 4.61 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)c(F)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4576023 ChEMBL	P14061	8.51 ~3.1 nM	543.5 Da LogP 5.99 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(F)c(F)c(NS(=O)(=O)c3ccc(F)cc3)c…`
CHEMBL5440157 ChEMBL	P14061	8.49 ~3.2 nM	430.5 Da LogP 3.44 TPSA 123.1	✓ Ro5	✓ Clean	`Cc1ccc(OS(N)(=O)=O)cc1N(C)C(=O)c1ccc(-c2cc(C)c(…`
CHEMBL4088861 ChEMBL	P14061	8.48 ~3.3 nM	357.3 Da LogP 4.21 TPSA 81.3	✓ Ro5	✓ Clean	`N#Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)ccc1O`
CHEMBL4284771 ChEMBL	P14061	8.48 ~3.3 nM	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(O)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4076477 ChEMBL	P14061	8.47 ~3.4 nM	411.4 Da LogP 3.21 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL4080385 ChEMBL	P14061	8.46 ~3.5 nM	352.3 Da LogP 4.91 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(F)cc2F)s1)c1c(F)ccc(O)c1F`
CHEMBL4459275 ChEMBL	P14061	8.41 ~3.9 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c…`
CHEMBL4513439 ChEMBL	P14061	8.41 ~3.9 nM	543.5 Da LogP 5.99 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)c(F)cc2F)…`
CHEMBL3629588 ChEMBL	P14061	8.40 ~4.0 nM	472.5 Da LogP 4.83 TPSA 96.4	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1c(…`
CHEMBL4443361 ChEMBL	P14061	8.37 ~4.3 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C(=O)c3cc(F)c…`
CHEMBL4439604 ChEMBL	P14061	8.34 ~4.6 nM	453.5 Da LogP 4.67 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1cc(F)…`
CHEMBL4091053 ChEMBL	P14061	8.33 ~4.7 nM	478.9 Da LogP 4.70 TPSA 61.8	✓ Ro5	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL4289569 ChEMBL	P14061	8.33 ~4.7 nM	419.2 Da LogP 5.78 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1cc(F)c(F)c(…`
CHEMBL4552641 ChEMBL	P14061	8.32 ~4.8 nM	557.5 Da LogP 6.59 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2…`
CHEMBL1277801 ChEMBL	P14061	8.30 ~5.0 nM	330.8 Da LogP 4.71 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)s1`
CHEMBL2170762 ChEMBL	P14061	8.30 ~5.0 nM	289.3 Da LogP 3.08 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1nc2ccc(O)cc2s1)c1cccc(O)c1F`
CHEMBL4474456 ChEMBL	P14061	8.30 ~5.0 nM	521.5 Da LogP 6.02 TPSA 83.5	2 viol.	✓ Clean	`Cc1c(NS(=O)(=O)c2ccc(F)cc2)cccc1-c1ccc(C(=O)c2c…`
CHEMBL4276985 ChEMBL	P14061	8.28 ~5.2 nM	385.3 Da LogP 4.63 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(F)c1F`
CHEMBL4295076 ChEMBL	P14061	8.28 ~5.2 nM	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2O)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4292910 ChEMBL	P14061	8.24 ~5.8 nM	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4278956 ChEMBL	P14061	8.23 ~5.9 nM	364.3 Da LogP 4.26 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(CO)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL1277617 ChEMBL	P14061	8.22 ~6.0 nM	314.3 Da LogP 4.20 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2cccc(O)c2F)s1`
CHEMBL3629589 ChEMBL	P14061	8.22 ~6.0 nM	475.5 Da LogP 4.16 TPSA 101.3	✓ Ro5	✓ Clean	`Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4c(F)ccc(O…`
CHEMBL4089862 ChEMBL	P14061	8.22 ~6.0 nM	379.3 Da LogP 5.67 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3cccc(O)c3)s2)cc1Cl`
CHEMBL4285743 ChEMBL	P14061	8.22 ~6.0 nM	573.5 Da LogP 6.47 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c…`
CHEMBL4476100 ChEMBL	P14061	8.22 ~6.0 nM	356.4 Da LogP 5.12 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cc(F)cc(O)c3C)s2)cc(C)c1O`
CHEMBL4455556 ChEMBL	P14061	8.20 ~6.3 nM	490.5 Da LogP 4.96 TPSA 96.4	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc…`
CHEMBL4276934 ChEMBL	P14061	8.17 ~6.8 nM	334.3 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4293119 ChEMBL	P14061	8.17 ~6.8 nM	364.3 Da LogP 4.78 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1`
CHEMBL4471724 ChEMBL	P14061	8.16 ~6.9 nM	524.9 Da LogP 5.62 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)nc3)c2)s1)…`
CHEMBL3645224 ChEMBL	P14061	8.15 ~7.1 nM	383.4 Da LogP 5.78 TPSA 47.6	1 viol.	✓ Clean	`COc1cc(C(=O)Nc2ccccc2)cc(-c2ccc3cc(OC)ccc3c2)c1`
CHEMBL4066635 ChEMBL	P14061	8.15 ~7.1 nM	429.4 Da LogP 3.35 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s…`
CHEMBL4092593 ChEMBL	P14061	8.15 ~7.1 nM	370.3 Da LogP 5.05 TPSA 37.3	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(F)cc2F)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4293115 ChEMBL	P14061	8.15 ~7.1 nM	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)cc2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4283199 ChEMBL	P14061	8.14 ~7.2 nM	364.3 Da LogP 4.78 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1`
CHEMBL4461477 ChEMBL	P14061	8.14 ~7.2 nM	453.5 Da LogP 5.29 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cc…`
CHEMBL256777 ChEMBL	P14061	8.12 ~7.6 nM	271.4 Da LogP 3.47 TPSA 30.7	✓ Ro5	✓ Clean	`C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1`
CHEMBL5193698 ChEMBL	P14061	8.12 ~7.6 nM	325.3 Da LogP 4.38 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1cc(F)ccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1`
CHEMBL1277708 ChEMBL	P14061	8.10 ~7.9 nM	310.4 Da LogP 4.37 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O`
CHEMBL3629439 ChEMBL	P14061	8.10 ~7.9 nM	598.4 Da LogP 6.81 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(B…`
CHEMBL4073469 ChEMBL	P14061	8.10 ~7.9 nM	399.4 Da LogP 5.29 TPSA 70.3	1 viol.	✓ Clean	`CC(C)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL4528459 ChEMBL	P14061	8.10 ~7.9 nM	412.4 Da LogP 4.17 TPSA 71.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F…`
CHEMBL577338 ChEMBL	P14061	8.10 ~7.9 nM	286.3 Da LogP 4.63 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1`
CHEMBL4519897 ChEMBL	P14061	8.09 ~8.1 nM	470.0 Da LogP 5.81 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(Cl)c(O)c1)c1ccc(-c2cccc(NS(=O)(=O)c3c…`
CHEMBL5076534 ChEMBL	P14061	8.09 ~8.1 nM	321.4 Da LogP 4.55 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3C)o2)ccc1O`
CHEMBL4584616 ChEMBL	P14061	8.06 ~8.7 nM	560.9 Da LogP 5.90 TPSA 96.4	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)nc3)c(F)cc2F…`
CHEMBL3629584 ChEMBL	P14061	8.00 ~10.0 nM	331.3 Da LogP 4.21 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1`
CHEMBL3645221 ChEMBL	P14061	8.00 ~10.0 nM	321.4 Da LogP 4.48 TPSA 47.6	✓ Ro5	✓ Clean	`COc1ccc2cc(-c3ccc(NC(C)=O)c(OC)c3)ccc2c1`
CHEMBL4447938 ChEMBL	P14061	8.00 ~10.0 nM	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(…`
CHEMBL4450450 ChEMBL	P14061	8.00 ~10.0 nM	427.4 Da LogP 4.14 TPSA 83.5	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3…`
CHEMBL5078630 ChEMBL	P14061	8.00 ~10.0 nM	325.3 Da LogP 4.38 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(F)c2)o1`
CHEMBL5089172 ChEMBL	P14061	8.00 ~10.0 nM	325.3 Da LogP 4.38 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2F)o1`
CHEMBL4064200 ChEMBL	P14061	7.99 ~10.2 nM	445.9 Da LogP 3.87 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL2170750 ChEMBL	P14061	7.96 ~11.0 nM	289.3 Da LogP 3.08 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1ccc(F)c(O)c1)c1nc2ccc(O)cc2s1`
CHEMBL4083849 ChEMBL	P14061	7.96 ~11.0 nM	316.3 Da LogP 4.63 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2)s1)c1c(F)ccc(O)c1F`
CHEMBL5429832 ChEMBL	P14061	7.96 ~11.0 nM	430.5 Da LogP 3.44 TPSA 123.1	✓ Ro5	✓ Clean	`Cc1cc(OS(N)(=O)=O)ccc1N(C)C(=O)c1ccc(-c2cc(C)c(…`
CHEMBL4470668 ChEMBL	P14061	7.94 ~11.5 nM	550.5 Da LogP 5.72 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C(=O)c4cc(F)c(F)…`

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
ZINC100031739 ZINC	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC11592545 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@…`
ZINC118912393 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC12496215 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC1319510 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC13509425 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC13535725 ZINC	1.000	284.2 Da LogP 2.81 TPSA 104.0	✓ Ro5	✓ Clean	`O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12`
ZINC13547862 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(…`
ZINC1547139856 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H…`
ZINC1682242 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@H](O)[…`
ZINC16890045 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC173985 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43…`
ZINC238901809 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC238901810 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC253498271 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C…`
ZINC253617314 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C…`
ZINC31991 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3201369 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC3201371 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3844007 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(…`
ZINC3869898 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3869899 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3872469 ZINC	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC3875071 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@…`
ZINC3881403 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC3881426 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC394228 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C…`
ZINC3983870 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC3983872 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC39949190 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@…`
ZINC402897 ZINC	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@H]1CCC2=O`
ZINC402898 ZINC	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC402899 ZINC	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@H]1CCC2=O`
ZINC403848 ZINC	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC4081985 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C…`
ZINC4081988 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C…`
ZINC4096200 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)…`
ZINC4175375 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC4521756 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC45254284 ZINC	1.000	282.4 Da LogP 4.80 TPSA 40.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O`
ZINC4538008 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC518473 ZINC	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC…`
ZINC519267 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@]43C)…`
ZINC5494877 ZINC	1.000	271.4 Da LogP 3.47 TPSA 30.7	✓ Ro5	✓ Clean	`C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1`
ZINC58508851 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)…`
ZINC595364 ZINC	1.000	401.9 Da LogP 3.32 TPSA 79.4	✓ Ro5	✓ Clean	`CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1`
ZINC6482659 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC6482817 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC8602992 ZINC	1.000	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H…`
ZINC9212438 ZINC	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C…`

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 A0A0H3GW04

Chemistry

ChEMBL CHEMBL4457145 ChEMBL CHEMBL4529443 ChEMBL CHEMBL4063985 ChEMBL CHEMBL4103524 ChEMBL CHEMBL4101264 ChEMBL CHEMBL4283851 ChEMBL CHEMBL4063839 ChEMBL CHEMBL4079675 ChEMBL CHEMBL4454887 ChEMBL CHEMBL4466918 ChEMBL CHEMBL4546082 ChEMBL CHEMBL4464314 ChEMBL CHEMBL4077264 ChEMBL CHEMBL4286251 ChEMBL CHEMBL4071245 ChEMBL CHEMBL4099360 ChEMBL CHEMBL4290218 ChEMBL CHEMBL4441152 ChEMBL CHEMBL4062959 ChEMBL CHEMBL4062685 ChEMBL CHEMBL4072794 ChEMBL CHEMBL4582194 ChEMBL CHEMBL4287575 ChEMBL CHEMBL4291714 ChEMBL CHEMBL4538007 ChEMBL CHEMBL3629585 ChEMBL CHEMBL3629590 ChEMBL CHEMBL4585585 ChEMBL CHEMBL4060257 ChEMBL CHEMBL4082298 ChEMBL CHEMBL373257 ChEMBL CHEMBL4078356 ChEMBL CHEMBL4443578 ChEMBL CHEMBL4091749 ChEMBL CHEMBL4450585 ChEMBL CHEMBL4102153 ChEMBL CHEMBL4099681 ChEMBL CHEMBL5089787 ChEMBL CHEMBL5080299 ChEMBL CHEMBL5090458 ChEMBL CHEMBL4071588 ChEMBL CHEMBL4537350 ChEMBL CHEMBL4286141 ChEMBL CHEMBL4576023 ChEMBL CHEMBL5440157 ChEMBL CHEMBL4088861 ChEMBL CHEMBL4284771 ChEMBL CHEMBL4076477 ChEMBL CHEMBL4080385 ChEMBL CHEMBL4459275 ChEMBL CHEMBL4513439 ChEMBL CHEMBL3629588 ChEMBL CHEMBL4443361 ChEMBL CHEMBL4439604 ChEMBL CHEMBL4091053 ChEMBL CHEMBL4289569 ChEMBL CHEMBL4552641 ChEMBL CHEMBL1277801 ChEMBL CHEMBL2170762 ChEMBL CHEMBL4474456 ChEMBL CHEMBL4276985 ChEMBL CHEMBL4295076 ChEMBL CHEMBL4292910 ChEMBL CHEMBL4278956 ChEMBL CHEMBL1277617 ChEMBL CHEMBL3629589 ChEMBL CHEMBL4089862 ChEMBL CHEMBL4285743 ChEMBL CHEMBL4476100 ChEMBL CHEMBL4455556 ChEMBL CHEMBL4276934 ChEMBL CHEMBL4293119 ChEMBL CHEMBL4471724 ChEMBL CHEMBL3645224 ChEMBL CHEMBL4066635 ChEMBL CHEMBL4092593 ChEMBL CHEMBL4293115 ChEMBL CHEMBL4283199 ChEMBL CHEMBL4461477 ChEMBL CHEMBL256777 ChEMBL CHEMBL5193698 ChEMBL CHEMBL1277708 ChEMBL CHEMBL3629439 ChEMBL CHEMBL4073469 ChEMBL CHEMBL4528459 ChEMBL CHEMBL577338 ChEMBL CHEMBL4519897 ChEMBL CHEMBL5076534 ChEMBL CHEMBL4584616 ChEMBL CHEMBL3629584 ChEMBL CHEMBL3645221 ChEMBL CHEMBL4447938 ChEMBL CHEMBL4450450 ChEMBL CHEMBL5078630 ChEMBL CHEMBL5089172 ChEMBL CHEMBL4064200 ChEMBL CHEMBL2170750 ChEMBL CHEMBL4083849 ChEMBL CHEMBL5429832 ChEMBL CHEMBL4470668