Protein profile

PA4269

DNA-directed RNA polymerase subunit beta'

Genome: NC_002516.2

Gene: PA4269 rpoC Structure source: AlphaFold UniProt Q9HWC9

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Amino acids 1399

Annotations 8

Features 42

PDB binders 29

Druggability 0.551

Overview

Basic information about this protein and its source genome.

Accession: PA4269
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4269 rpoC
Status: annotated
Amino acids: 1399
Structure source: AlphaFold

2.7.7.6

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0000428 A protein complex that possesses DNA-directed RNA polymerase activity. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). GO:0003899 Catalysis of the reaction: nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1). Utilizes a DNA template, i.e. the catalysis of DNA-template-directed extension of the 3'-end of an RNA strand by one nucleotide at a time. Can initiate a chain 'de novo'. GO:0000287 Binding to a magnesium (Mg) ion. GO:0008270 Binding to a zinc ion (Zn).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.681
Human E-value: 7.68e-20
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.551

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKDLLNLLKNQGQIEEFDAIRIGLASPEMIRSWSFGEVKKPETINYRTFKPERDGLFCAKIFGPVKDYECLCGKYKRLKHRGVICEKCGVEVALAKVRRERMGHIELASPVAHIWFLKSLPSRIGLLLDMTLRDIERVLYFESYVVIDPGMTTLEKGQLLNDEQYFEALEEFGDDFDARMGAEAVHELLNAIDLEHEIGRLREEIPQTNSETKIKKLSKRLKLMEAFQGSGNKPEWMVLTVLPVLPPDLRPLVPLDGGRFATSDLNDLYRRVINRNNRLKRLLDLAAPDIIVRNEKRMLQEAVDALLDNGRRGRAITGSNKRPLKSLADMIKGKQGRFRQNLLGKRVDYSGRSVITVGPTLRLHQCGLPKKMALELFKPFIFGKLEGRGMATTIKAAKKMVERELPEVWDVLAEVIREHPVLLNRAPTLHRLGIQAFEPVLIEGKAIQLHPLVCAAYNADFDGDQMAVHVPLTLEAQLEARALMMSTNNILSPANGEPIIVPSQDVVMGLYYMTREAINAKGEGMAFADLQEVDRAYRSGQASLHARVKVRINEKIKGEDGQLTANTRIVDTTVGRALLFQVVPAGLPFDVVNQSMKKKAISKLINHCYRVVGLKDTVIFADQLMYTGFAYSTISGVSIGVNDFVIPDEKARIINAATDEVKEIESQYASGLVTQGEKYNKVIDLWSKANDEVSKAMMANLSKEKVVDREGKEVDQESFNSMYMMADSGARGSAAQIRQLAGMRGLMAKPDGSIIETPITANFREGLNVLQYFISTHGARKGLADTALKTANSGYLTRRLVDVAQDLVVTEIDCGTEHGLLMSPHIEGGDVVEPLGERVLGRVIARDVFKPGSDEVIVPAGTLIDEKWVDFLEVMSVDEVVVRSPITCETRHGICAMCYGRDLARGHRVNIGEAVGVIAAQSIGEPGTQLTMRTFHIGGAASRTSAADNVQVKNGGTIRLHNLKHVVRADGALVAVSRSGELAVADDFGRERERYKLPYGAVISVKEGDKVDPGAIVAKWDPHTHPIVTEVDGTVAFVGMEEGITVKRQTDELTGLTNIEVMDPKDRPAAGKDIRPAVKLIDAAGKDLLLPGTDVPAQYFLPANALVNLTDGAKVSIGDVVARIPQETSKTRDITGGLPRVADLFEARRPKEPSILAEISGTISFGKETKGKRRLVITPNDGSDPYEELIPKWRHLNVFEGEQVNRGEVISDGPSNPHDILRLLGVSSLAKYIVNEIQDVYRLQGVKINDKHIETILRQMLRKVEVSESGDSSFIKGDQVELTQVLEENEQLGTEDKFPAKYERVLLGITKASLSTESFISAASFQETTRVLTEAAVTGKRDFLRGLKENVVVGRLIPAGTGLAYHSERKRQRDLGKPQRVSASEAEAALTEALNSSGN

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

2.7.7.6

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0000428 A protein complex that possesses DNA-directed RNA polymerase activity.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0003899 Catalysis of the reaction: nucleoside triphosphate + RNA(n) = diphosphate + RNA(n+1). Utilizes a DNA template, i.e. the catalysis of DNA-template-directed extension of the 3'-end of an RNA strand by one nucleotide at a time. Can initiate a chain 'de novo'.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0008270 Binding to a zinc ion (Zn).
GO:0006351 The synthesis of an RNA transcript from a DNA template.

Sequence Features

Domain/signature hits from InterPro and related databases.

42 records

Show feature table

Start	End	DB	Term	Name
8	142	Gene3D	G3DSA:4.10.860.120	RNA polymerase II, clamp domain
8	142	InterPro	IPR044893	RNA polymerase Rpb1, clamp domain superfamily
489	643	Pfam	PF04983	RNA polymerase Rpb1, domain 3
489	643	InterPro	IPR007066	RNA polymerase Rpb1, domain 3
1023	1126	Gene3D	G3DSA:2.40.50.100	-
15	813	CDD	cd01609	RNAP_beta'_N
638	790	FunFam	G3DSA:1.10.132.30:FF:000003	DNA-directed RNA polymerase subunit beta
1316	1376	FunFam	G3DSA:1.10.150.390:FF:000002	DNA-directed RNA polymerase subunit beta''
907	1363	CDD	cd02655	RNAP_beta'_C
1151	1215	Gene3D	G3DSA:2.40.50.100	-
191	211	Coils	Coil	Coil
389	485	Pfam	PF00623	RNA polymerase Rpb1, domain 2
389	485	InterPro	IPR000722	RNA polymerase, alpha subunit
344	381	Pfam	PF00623	RNA polymerase Rpb1, domain 2
344	381	InterPro	IPR000722	RNA polymerase, alpha subunit
14	1387	Hamap	MF_01322	DNA-directed RNA polymerase subunit beta' [rpoC].
14	1387	InterPro	IPR012754	DNA-directed RNA polymerase, subunit beta-prime, bacterial type
370	413	Gene3D	G3DSA:1.10.40.90	-
23	1363	PANTHER	PTHR19376	DNA-DIRECTED RNA POLYMERASE
23	1363	InterPro	IPR045867	DNA-directed RNA polymerase, subunit beta-prime
1368	1399	MobiDBLite	mobidb-lite	consensus disorder prediction
332	486	Gene3D	G3DSA:2.40.40.20	-
766	1316	Pfam	PF04998	RNA polymerase Rpb1, domain 5
766	1316	InterPro	IPR007081	RNA polymerase Rpb1, domain 5
1135	1314	Gene3D	G3DSA:1.10.1790.20	-
948	1022	Gene3D	G3DSA:2.40.50.100	-
16	342	Pfam	PF04997	RNA polymerase Rpb1, domain 1
16	342	InterPro	IPR007080	RNA polymerase Rpb1, domain 1
638	790	Gene3D	G3DSA:1.10.132.30	-
638	790	InterPro	IPR038120	RNA polymerase Rpb1, funnel domain superfamily
235	514	SMART	SM00663	rpolaneu7
235	514	InterPro	IPR006592	RNA polymerase, N-terminal
12	132	FunFam	G3DSA:4.10.860.120:FF:000001	DNA-directed RNA polymerase subunit beta
674	763	Pfam	PF05000	RNA polymerase Rpb1, domain 4
674	763	InterPro	IPR007083	RNA polymerase Rpb1, domain 4
489	637	Gene3D	G3DSA:1.10.274.100	RNA polymerase Rpb1, domain 3
489	637	InterPro	IPR042102	RNA polymerase Rpb1, domain 3 superfamily
19	1366	NCBIfam	TIGR02386	DNA-directed RNA polymerase subunit beta'
19	1366	InterPro	IPR012754	DNA-directed RNA polymerase, subunit beta-prime, bacterial type
1316	1376	Gene3D	G3DSA:1.10.150.390	-
16	1363	SUPERFAMILY	SSF64484	beta and beta-prime subunits of DNA dependent RNA-polymerase
372	413	FunFam	G3DSA:1.10.40.90:FF:000001	DNA-directed RNA polymerase subunit beta

3D Structure

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

Loading 3D structure...

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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 PA4269	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
2				0.551
3				0.208

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.

79 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
0O2	4JK2	P0A8T7	683.1 Da LogP -2.10 TPSA 392.2	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
118	6XLJ	P0A8T7	430.2 Da LogP 3.06 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(cc1)[Sb+](c2ccccc2)(c3ccccc3)c4ccccc4`
1N7	6N57	P0A8T7	631.9 Da LogP 2.20 TPSA 164.4	2 viol.	✓ Clean	`C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C…`
2TM	4OIO	Q8RQE8	481.2 Da LogP -2.10 TPSA 261.2	2 viol.	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
42S	4XSX	A7ZUK2	280.2 Da LogP 3.95 TPSA 44.6	✓ Ro5	✓ Clean	`c1ccc(cc1)N/C(=N\O)/c2cccc(c2)C(F)(F)F`
42T	4XSY	A7ZUK2	483.3 Da LogP 6.71 TPSA 85.8	1 viol.	✓ Clean	`c1ccc(cc1)/N=C(\c2cc(cc(c2)NC(=O)Nc3c(cccc3Cl)C…`
42U	4XSZ	A7ZUK2	433.5 Da LogP 4.22 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4C…`
4C2	4YFN	A7ZUK2	512.5 Da LogP 2.47 TPSA 121.6	1 viol.	✓ Clean	`Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3…`
4C4	4YFX	A7ZUK2	431.5 Da LogP 5.36 TPSA 105.8	1 viol.	✓ Clean	`CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)[C@H](C)C…`
4C6	4YFK	A7ZUK2	443.5 Da LogP 2.46 TPSA 109.6	✓ Ro5	✓ Clean	`Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(=O)(=O)…`
4OD	4ZH3	P0A8T7	377.1 Da LogP 4.66 TPSA 44.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)Br)/N=C(\c2ccc(c(c2)C(F)(F)F)F)/NO`
4OE	4ZH4	P0A8T7	324.3 Da LogP 5.04 TPSA 28.7	1 viol.	✓ Clean	`c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F`
88D	5UHF	P9WGY7	411.4 Da LogP 3.03 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccc[se]3`
88G	5UHE	P9WGY7	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccccc3`
APC	2O5J	Q8RQE8	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
C	5D4D	Q8RQE8	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…`
C0L	6EEC	P9WGY7	527.7 Da LogP 6.04 TPSA 122.2	2 viol.	✓ Clean	`C/C=C/C/C=C(\C)/[C@@H](CC/C(=C/C=C(\C)/C(=C1C(=…`
CH1	6WOY	Q8RQE8	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO[P@](…`
DCP	6WOX	Q8RQE8	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=…`
DPO	5D4E	Q8RQE8	173.9 Da LogP -3.34 TPSA 135.6	✓ Ro5	✓ Clean	`[O-]P(=O)([O-])OP(=O)([O-])[O-]`
FI8	6BZO	P9WGY7	1058.1 Da LogP 6.23 TPSA 266.7	4 viol.	✓ Clean	`CCc1c(c(c(c(c1Cl)O)Cl)O)C(=O)O[C@@H]2[C@H](O[C@…`
G4P	1SMY	Q8RQE8	603.2 Da LogP -2.22 TPSA 345.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
NE6	3DXJ	Q8RQE8	417.5 Da LogP 4.52 TPSA 99.1	✓ Ro5	✓ Clean	`CCC/C(=C/C=C(\C)/C(=O)C1C(=O)C=C(OC1=O)[C@H](C)…`
POP	5VO8	Q8RQE8	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
PUM	5X21	Q8RQE8	486.4 Da LogP -5.32 TPSA 290.0	1 viol.	✓ Clean	`[H]/N=C(/N)\NCC(=O)N([C@@H](CCC(=O)N)C(=O)NC[C@…`
QZY	6VJS	P0A8T7	472.6 Da LogP 6.96 TPSA 78.9	1 viol.	✓ Clean	`CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc…`
RFP	5UHG	P9WGY7	823.0 Da LogP 4.34 TPSA 220.1	3 viol.	Alert	`Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C…`
STD	1ZYR	Q8RQE8	600.7 Da LogP 2.46 TPSA 147.2	1 viol.	✓ Clean	`C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@…`
TGT	2BE5	Q8RQE8	416.3 Da LogP -3.13 TPSA 228.9	1 viol.	✓ Clean	`CC(=O)O[C@@H]1[C@@H]([C@H]([C@]2(CS[C@]([C@@H]1…`

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).

No ChEMBL hits found through similar proteins.

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
ZINC12503365	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@…`
ZINC13435050	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC218114467	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC2382315452	1.000	416.3 Da LogP -3.13 TPSA 228.9	1 viol.	✓ Clean	`CC(=O)O[C@H]1[C@@H]2O[C@@](C(=O)O)(CS[C@]2(O)C(…`
ZINC2852913	1.000	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC2852914	1.000	358.4 Da LogP 3.97 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1`
ZINC31440313	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O…`
ZINC8215945	1.000	467.2 Da LogP -1.18 TPSA 250.2	2 viol.	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@…`
ZINC13435042	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)OP(=O…`
ZINC14960508	0.959	387.2 Da LogP -1.30 TPSA 203.7	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=…`
ZINC150304238	0.910	486.4 Da LogP -5.32 TPSA 290.0	1 viol.	✓ Clean	`N=C(N)NCC(=O)N(O)[C@@H](CCC(N)=O)C(=O)NC[C@H]1O…`
ZINC105469665	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.855	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC104869865	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O…`
ZINC12504289	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC34541308	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC35000839	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC45284491	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC80639694	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC8215481	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC12360002	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.821	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC142514175	0.818	483.2 Da LogP 0.19 TPSA 233.1	2 viol.	✓ Clean	`Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@…`
ZINC150292410	0.817	487.4 Da LogP -4.72 TPSA 284.2	1 viol.	✓ Clean	`N=C(N)NCC(=O)N(O)[C@@H](CCC(=O)O)C(=O)NC[C@H]1O…`
ZINC13518964	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3830180	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.815	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)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.