Protein profile

PA2554

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA2554 Structure source: AlphaFold UniProt Q9I0T0

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Amino acids 255

Annotations 1

Features 32

PDB binders 5

Druggability 0.797

Overview

Basic information about this protein and its source genome.

Accession: PA2554
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2554
Status: annotated
Amino acids: 255
Structure source: AlphaFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 57.54
Human E-value: 5.37e-96
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.797

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

32 records

Show feature table

Start	End	DB	Term	Name
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
216	236	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
216	236	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
78	89	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
78	89	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
161	180	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
161	180	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
7	24	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
7	24	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
182	199	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
182	199	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
135	151	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
135	151	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
6	192	SMART	SM00822	This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group.
4	254	CDD	cd05371	HSD10-like_SDR_c
23	255	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	255	Gene3D	G3DSA:3.40.50.720	-
148	176	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
148	176	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
18	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
3	250	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
3	250	InterPro	IPR036291	NAD(P)-binding domain superfamily
7	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	254	FunFam	G3DSA:3.40.50.720:FF:000215	3-hydroxyacyl-CoA dehydrogenase type-2
4	253	PANTHER	PTHR43658	SHORT-CHAIN DEHYDROGENASE/REDUCTASE
7	202	Pfam	PF00106	short chain dehydrogenase
7	202	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
78	89	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
141	149	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
141	149	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
161	180	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2554	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.797
3				0.243

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.

155 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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
ADN	1UAY	Q7SIA1	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AOI	1NFQ	P9WGT1	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(…`
B3P	4NBV	B3R6T4	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
CBO	1HDC	P19992	570.8 Da LogP 6.83 TPSA 118.0	2 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O…`
TDT	1U7T	Q99714	1026.9 Da LogP -2.10 TPSA 384.9	2 viol.	✓ Clean	`c1ccc(cc1)[C@@H](C(=O)N2CCCCCC2)N3C=Nc4c(cn(n4)…`

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
J3Z	Q99714	8.89	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`
CHEMBL1484751	Q99714	8.40	205.2 Da LogP 0.72 TPSA 78.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1CCCO1`
CHEMBL32503	Q99714	8.40	287.3 Da LogP 1.90 TPSA 88.2	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1`
CHEMBL1591294	Q99714	8.30	368.5 Da LogP 2.66 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(O)CCCCCC[C@@H]1C(=O)NC(=O)N1CC[C@@H](O)C1CC…`
CHEMBL284237	Q99714	8.30	221.3 Da LogP 3.15 TPSA 12.0	✓ Ro5	✓ Clean	`C[C@]12N[C@H](Cc3ccccc31)c1ccccc12`
CHEMBL1340479	Q99714	8.20	402.9 Da LogP 3.02 TPSA 69.0	✓ Ro5	✓ Clean	`COCCN(CCOC)c1ncc(Cl)c(C(=O)c2c(C)cc3ccccn23)n1`
CHEMBL1342226	Q99714	8.20	395.5 Da LogP 1.75 TPSA 79.0	✓ Ro5	✓ Clean	`COc1cccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)c1`
CHEMBL1377070	Q99714	8.20	244.2 Da LogP 1.95 TPSA 89.2	✓ Ro5	✓ Clean	`CC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccco1`
CHEMBL1415499	Q99714	8.20	329.4 Da LogP 3.20 TPSA 48.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1`
CHEMBL1466656	Q99714	8.20	416.5 Da LogP 3.93 TPSA 86.1	✓ Ro5	✓ Clean	`CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1`
CHEMBL1527946	Q99714	8.20	363.4 Da LogP 3.61 TPSA 96.6	✓ Ro5	✓ Clean	`Cc1c(C(=O)O)oc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc12`
CHEMBL1531663	Q99714	8.20	277.3 Da LogP 3.32 TPSA 42.2	✓ Ro5	✓ Clean	`O=c1c(-c2ccccc2)c(O)c2cccc3c2n1CCC3`
TOP	Q99714	8.20	290.3 Da LogP 1.26 TPSA 105.5	✓ Ro5	✓ Clean	`COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N`
CHEMBL1389951	Q99714	8.00	310.3 Da LogP 1.77 TPSA 97.1	✓ Ro5	✓ Clean	`CCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21`
CHEMBL1517382	Q99714	8.00	324.5 Da LogP 2.89 TPSA 32.8	✓ Ro5	✓ Clean	`CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCOC)C(C)=C1`
CHEMBL1518120	Q99714	8.00	303.3 Da LogP 2.69 TPSA 92.7	✓ Ro5	✓ Clean	`Cc1oc2c(c1C(=O)NCc1cc(C(=O)O)co1)CCCC2`
5FW	Q99714	7.90	211.3 Da LogP 1.13 TPSA 72.7	✓ Ro5	Alert	`CC(C)NC[C@@H](c1ccc(c(c1)O)O)O`
CHEMBL1498297	Q99714	7.90	243.3 Da LogP 2.13 TPSA 47.3	✓ Ro5	✓ Clean	`Cc1csc2nc(=O)c(-c3ccccc3)nn12`
CHEMBL1505677	Q99714	7.90	457.6 Da LogP 2.58 TPSA 97.2	✓ Ro5	✓ Clean	`Cc1cccc(-n2c(S)nnc2CNC(=O)c2ccc(S(=O)(=O)N3CCCC…`
CHEMBL1375429	Q99714	7.80	223.2 Da LogP 1.34 TPSA 67.8	✓ Ro5	Alert	`O=C(O)CCNc1ccc2c(c1)OCCO2`
CHEMBL1397044	Q99714	7.80	390.5 Da LogP 2.58 TPSA 87.0	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2C[C@@H]…`
CHEMBL1559351	Q99714	7.70	443.0 Da LogP 3.51 TPSA 58.4	✓ Ro5	✓ Clean	`CCn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc2c1…`
CHEMBL1606283	Q99714	7.70	368.5 Da LogP 2.14 TPSA 92.8	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1`
CHEMBL53	Q99714	7.70	267.3 Da LogP 2.85 TPSA 43.7	✓ Ro5	Alert	`CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3`
CHEMBL1303974	Q99714	7.60	381.9 Da LogP 3.02 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cc1`
CHEMBL1315100	Q99714	7.60	360.3 Da LogP 1.76 TPSA 144.5	✓ Ro5	Alert	`O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1…`
CHEMBL1328320	Q99714	7.60	413.9 Da LogP 2.29 TPSA 109.6	✓ Ro5	✓ Clean	`NC(=O)c1ccsc1NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1`
CHEMBL1364723	Q99714	7.60	319.8 Da LogP 2.34 TPSA 60.4	✓ Ro5	✓ Clean	`CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1`
CHEMBL1407145	Q99714	7.60	394.3 Da LogP 3.76 TPSA 44.8	✓ Ro5	Alert	`CN1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1`
CHEMBL1415504	Q99714	7.60	391.5 Da LogP 3.15 TPSA 70.7	✓ Ro5	✓ Clean	`COC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1cc(C)ccc1C`
CHEMBL1417308	Q99714	7.60	375.4 Da LogP 2.11 TPSA 80.1	✓ Ro5	✓ Clean	`O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCc1cccnc1`
CHEMBL1604374	Q99714	7.60	276.3 Da LogP 1.94 TPSA 67.4	✓ Ro5	✓ Clean	`CCCOc1ccc(NC(=O)C2CCCNC2=O)cc1`
CHEMBL28517	Q99714	7.60	116.1 Da LogP -0.40 TPSA 110.9	✓ Ro5	Alert	`NC(=O)/N=N/C(N)=O`
CHEMBL1317244	Q99714	7.50	356.4 Da LogP 3.03 TPSA 85.7	✓ Ro5	✓ Clean	`COC(=O)N1CCC2(CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1`
CHEMBL1331252	Q99714	7.50	331.3 Da LogP 3.35 TPSA 64.1	✓ Ro5	✓ Clean	`CCC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1`
CHEMBL1349168	Q99714	7.50	341.2 Da LogP 2.26 TPSA 59.5	✓ Ro5	✓ Clean	`CCOC(=O)C1CCCN(C(=O)c2cncc(Br)c2)C1`
CHEMBL1352687	Q99714	7.50	333.5 Da LogP 3.98 TPSA 57.0	✓ Ro5	✓ Clean	`CC(C)OC(=O)CSc1nc2cccnc2n1C1CCCCC1`
CHEMBL1359152	Q99714	7.50	223.3 Da LogP 2.24 TPSA 61.0	✓ Ro5	✓ Clean	`COC(C)(C)c1cc(C(C)(C)C)nc(N)n1`
CHEMBL1422370	Q99714	7.50	258.7 Da LogP 0.86 TPSA 76.9	✓ Ro5	✓ Clean	`O=S(=O)(Nn1cnnc1)c1ccccc1Cl`
CHEMBL1451481	Q99714	7.50	340.4 Da LogP 2.07 TPSA 66.9	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2C)CC1`
CHEMBL1455912	Q99714	7.50	395.5 Da LogP 2.67 TPSA 71.1	✓ Ro5	Alert	`CCOc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O`
CHEMBL1459530	Q99714	7.50	310.4 Da LogP 3.94 TPSA 41.6	✓ Ro5	Alert	`CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1`
CHEMBL1470485	Q99714	7.50	347.4 Da LogP 2.16 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccccc1-c1ccccc1`
CHEMBL1507086	Q99714	7.50	378.3 Da LogP 0.98 TPSA 111.5	✓ Ro5	✓ Clean	`O=C(CCN1C(=O)c2ccccc2C1=O)OCn1nnc2ccccc2c1=O`
CHEMBL1521483	Q99714	7.50	409.4 Da LogP 0.39 TPSA 137.4	✓ Ro5	✓ Clean	`O=C(CNCC1CCCO1)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O`
CHEMBL1525273	Q99714	7.50	281.3 Da LogP 3.09 TPSA 60.1	✓ Ro5	✓ Clean	`Cc1occc1C(=O)Nc1cccc(Cn2cccn2)c1`
CHEMBL1534369	Q99714	7.50	314.4 Da LogP 2.80 TPSA 71.5	✓ Ro5	✓ Clean	`COc1ccc2cc(CCNC(=O)C3CCCC3)c(O)nc2c1`
CHEMBL1542929	Q99714	7.50	223.3 Da LogP 0.89 TPSA 58.5	✓ Ro5	✓ Clean	`CCc1c(C)nc(N2CCOCC2)nc1O`
CHEMBL1574297	Q99714	7.50	170.1 Da LogP -0.26 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(O)Cc1nc[nH]c1C(=O)O`
CHEMBL1613087	Q99714	7.50	347.4 Da LogP 3.58 TPSA 74.1	✓ Ro5	✓ Clean	`COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccccc2)c1`
CHEMBL277127	Q99714	7.50	194.2 Da LogP 1.28 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)/C=C\c1cc(O)ccc1O`
CHEMBL8706	Q99714	7.50	272.2 Da LogP 3.33 TPSA 12.5	✓ Ro5	✓ Clean	`C#CCN(C)CCCOc1ccc(Cl)cc1Cl`
CHEMBL1303786	Q99714	7.40	302.3 Da LogP 1.41 TPSA 109.5	✓ Ro5	✓ Clean	`N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1`
CHEMBL1317463	Q99714	7.40	289.8 Da LogP 3.03 TPSA 52.5	✓ Ro5	Alert	`Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1`
CHEMBL1368329	Q99714	7.40	483.6 Da LogP 3.50 TPSA 112.1	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC2CCCO2)sc…`
CHEMBL1369532	Q99714	7.40	491.6 Da LogP 2.45 TPSA 116.3	✓ Ro5	✓ Clean	`C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(…`
CHEMBL1382779	Q99714	7.40	294.4 Da LogP 2.99 TPSA 49.4	✓ Ro5	✓ Clean	`O=C(CCC(=O)N1CCc2ccccc21)Nc1ccccc1`
CHEMBL1384420	Q99714	7.40	392.5 Da LogP 4.35 TPSA 79.1	✓ Ro5	✓ Clean	`CC1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C1`
CHEMBL1477586	Q99714	7.40	427.4 Da LogP 2.65 TPSA 69.7	✓ Ro5	✓ Clean	`O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cccc(C(F)(F…`
CHEMBL1477778	Q99714	7.40	366.4 Da LogP 4.93 TPSA 76.6	✓ Ro5	✓ Clean	`C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccccc2OCC)c(O)c1`
CHEMBL1489064	Q99714	7.40	350.5 Da LogP 6.20 TPSA 40.5	1 viol.	✓ Clean	`Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1`
CHEMBL1523561	Q99714	7.40	313.4 Da LogP 3.97 TPSA 67.2	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc(-c2csc(NCc3ccco3)n2)c1`
CHEMBL1528746	Q99714	7.40	363.4 Da LogP 2.21 TPSA 90.4	✓ Ro5	✓ Clean	`Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccc2c(c1)OCO2`
CHEMBL1559657	Q99714	7.40	294.3 Da LogP 1.18 TPSA 79.5	✓ Ro5	✓ Clean	`CCOC(=O)/C=C1\SCC(=O)N1CC(=O)c1ccc[nH]1`
CHEMBL3196261	Q99714	7.40	290.8 Da LogP 2.53 TPSA 50.5	✓ Ro5	✓ Clean	`CN(C)/C=N/c1cnc(C(=O)c2ccc(Cl)cc2)n1C`
CHEMBL1161936	Q99714	7.30	308.3 Da LogP 2.67 TPSA 100.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1`
CHEMBL120563	Q99714	7.30	240.4 Da LogP 2.06 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)C(=S)SSC(=S)N(C)C`
CHEMBL1320034	Q99714	7.30	180.2 Da LogP 1.20 TPSA 77.8	✓ Ro5	Alert	`O=C(O)/C=C\c1ccc(O)c(O)c1`
CHEMBL1417158	Q99714	7.30	249.2 Da LogP 1.81 TPSA 92.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCc2occc2C(=O)O)o1`
CHEMBL1582814	Q99714	7.30	402.4 Da LogP 1.97 TPSA 87.1	✓ Ro5	✓ Clean	`CCOC(=O)C1CCN(C(=O)c2cn(C)c(=O)c3cc(OC)c(OC)cc2…`
GDE	Q99714	7.30	170.1 Da LogP 0.50 TPSA 98.0	✓ Ro5	Alert	`c1c(cc(c(c1O)O)O)C(=O)O`
DWT	Q99714	7.29	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL1224528	Q99714	7.20	267.3 Da LogP 2.65 TPSA 52.5	✓ Ro5	Alert	`Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@H]1CC2`
CHEMBL1303139	Q99714	7.20	344.4 Da LogP 2.21 TPSA 139.1	1 viol.	✓ Clean	`CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=S(=O)(O)O`
CHEMBL1317133	Q99714	7.20	239.3 Da LogP 1.05 TPSA 81.8	✓ Ro5	✓ Clean	`COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC`
CHEMBL1328898	Q99714	7.20	211.2 Da LogP 0.14 TPSA 92.8	✓ Ro5	Alert	`COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1`
CHEMBL1347058	Q99714	7.20	376.5 Da LogP 2.13 TPSA 80.0	✓ Ro5	✓ Clean	`OC1(c2cccnc2)CC2CCC(C1)N2Cc1nnnn1Cc1ccccc1`
CHEMBL1348280	Q99714	7.20	425.5 Da LogP 4.30 TPSA 83.9	✓ Ro5	✓ Clean	`COc1ccc2nc(O)c(CN(CC3CCCO3)C(=O)Nc3ccc(F)cc3)cc…`
CHEMBL1421985	Q99714	7.20	428.6 Da LogP 2.96 TPSA 74.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccn3)CC2)sc2c1CCCC2`
CHEMBL1448387	Q99714	7.20	302.3 Da LogP 1.32 TPSA 110.4	✓ Ro5	Alert	`Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2`
CHEMBL1470492	Q99714	7.20	396.5 Da LogP 2.78 TPSA 77.3	✓ Ro5	✓ Clean	`CCn1c2ccccc2c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3nc21`
CHEMBL1489634	Q99714	7.20	431.5 Da LogP 2.06 TPSA 101.5	✓ Ro5	✓ Clean	`COCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3cccc(C)…`
CHEMBL1608006	Q99714	7.20	358.4 Da LogP 2.73 TPSA 78.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1OC`
CHEMBL271023	Q99714	7.20	245.3 Da LogP 0.69 TPSA 79.0	✓ Ro5	✓ Clean	`[O-][S+](c1ccccc1)c1ccc2nnnn2n1`
CHEMBL429095	Q99714	7.20	310.4 Da LogP 1.73 TPSA 74.6	✓ Ro5	Alert	`O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21`
CHEMBL1366408	Q99714	7.10	492.4 Da LogP -1.19 TPSA 242.5	2 viol.	Alert	`Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](…`
CHEMBL1375938	Q99714	7.10	317.4 Da LogP 2.34 TPSA 61.8	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)CC2SC3=NCCCN3C2=O)c(C)c1`
CHEMBL1412835	Q99714	7.10	469.5 Da LogP 2.06 TPSA 132.4	✓ Ro5	✓ Clean	`COc1ccc(OCC(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.…`
CHEMBL1587888	Q99714	7.10	302.4 Da LogP 3.54 TPSA 63.6	✓ Ro5	✓ Clean	`CC1(C)C(=O)C2(CCCCC2)C(=O)OC1c1ccc(O)cc1`
CHEMBL1596675	Q99714	7.10	451.6 Da LogP 3.44 TPSA 84.0	✓ Ro5	Alert	`CC1(C)OCC(CSC2=C(SCC3COC(C)(C)O3)C(=O)c3ncccc3C…`
CHEMBL388676	Q99714	7.10	300.6 Da LogP 2.91 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl`
CHEMBL5441071	Q99714	7.02	387.8 Da LogP 3.48 TPSA 128.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2ccc(-c3nnn[nH]3)cc2s1`
CHEMBL1331618	Q99714	7.00	581.4 Da LogP 8.55 TPSA 43.7	2 viol.	Alert	`CC(C)(C)c1cc(Br)c(O)c(CN(Cc2cc(C(C)(C)C)cc(Br)c…`
CHEMBL1376178	Q99714	7.00	306.4 Da LogP 3.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(SSc2cccc(C(=O)O)c2)c1`
CHEMBL1452561	Q99714	7.00	211.2 Da LogP 0.44 TPSA 103.8	✓ Ro5	Alert	`C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O`
CHEMBL1521142	Q99714	7.00	414.5 Da LogP 1.43 TPSA 124.1	✓ Ro5	✓ Clean	`CCCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2c1…`
CHEMBL2062275	Q99714	7.00	361.3 Da LogP -0.99 TPSA 187.8	1 viol.	Alert	`CC(C)NC[C@H](O)c1ccc(O)c(O)c1.O=C(O)C(O)C(O)C(=…`
CHEMBL677	Q99714	7.00	183.2 Da LogP 0.48 TPSA 86.7	✓ Ro5	Alert	`C[C@H](N)[C@H](O)c1ccc(O)c(O)c1`
CHEMBL77030	Q99714	7.00	220.3 Da LogP 1.29 TPSA 90.3	✓ Ro5	Alert	`N#C/C(=C\c1ccc(O)c(O)c1)C(N)=S`
CHEMBL86931	Q99714	7.00	271.3 Da LogP 2.41 TPSA 75.7	✓ Ro5	Alert	`NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(O)c2O`

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
ZINC106893759	1.000	492.4 Da LogP -1.19 TPSA 242.5	2 viol.	Alert	`Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H]…`
ZINC13113750	1.000	257.8 Da LogP 3.10 TPSA 38.1	✓ Ro5	✓ Clean	`Cc1cc(C)nc(/N=c2/ssnc2Cl)c1`
ZINC1691401	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC200117289	1.000	492.4 Da LogP -1.19 TPSA 242.5	2 viol.	Alert	`Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@@H…`
ZINC2047403	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2169830	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC253477157	1.000	492.4 Da LogP -1.19 TPSA 242.5	2 viol.	Alert	`Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H]…`
ZINC253497590	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2…`
ZINC253497948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC253928529	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC25757829	1.000	221.3 Da LogP 3.15 TPSA 12.0	✓ Ro5	✓ Clean	`C[C@]12N[C@H](Cc3ccccc31)c1ccccc12`
ZINC26011425	1.000	221.3 Da LogP 3.15 TPSA 12.0	✓ Ro5	✓ Clean	`C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12`
ZINC3201876	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC38145858	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC38145859	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3830178	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3849577	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC3849581	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC3849584	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3849784	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849785	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861379	1.000	272.3 Da LogP -0.87 TPSA 109.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1`
ZINC3861550	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861661	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3869419	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC3875364	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC3978047	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC4058137	1.000	391.5 Da LogP 3.15 TPSA 70.7	✓ Ro5	✓ Clean	`COC(=O)C1=C(CN2CCc3ccccc32)NC(=O)N[C@@H]1c1cc(C…`
ZINC4058138	1.000	391.5 Da LogP 3.15 TPSA 70.7	✓ Ro5	✓ Clean	`COC(=O)C1=C(CN2CCc3ccccc32)NC(=O)N[C@H]1c1cc(C)…`
ZINC4073949	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC4294770	1.000	272.3 Da LogP -0.87 TPSA 109.9	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](N)[C@H]2SC1`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC4743888	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC5579	1.000	289.8 Da LogP 3.03 TPSA 52.5	✓ Ro5	Alert	`Oc1cc2c(c(Cl)c1O)CCNC[C@H]2c1ccccc1`
ZINC7996759	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC81132361	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC81132362	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC82230076	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC8580514	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC9231975	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]…`
ZINC948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC970363	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`

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.