FAIRMol

Z25107406

ID 1515

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (2)
2D structure

SMILES: CCCn1c(N)c(C(=O)CSc2nncs2)c(=O)[nH]c1=O

Formula: C11H13N5O3S2 | MW: 327.39100000000013

LogP: 0.3552999999999997 | TPSA: 123.72999999999999

HBA/HBD: 8/2 | RotB: 6

InChIKey: BWFZWDIHYGGGSU-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pyrimidine Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor ×2 Ionizable base

Functional group

Carbonyl Ketone Primary amine Sulfide

Ring system

Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.340750-
DOCK_BASE_INTER_RANK-1.038450-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK-0.486946-
DOCK_FINAL_RANK3.015804-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:THR211-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.650831-
DOCK_MAX_CLASH_OVERLAP0.650880-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK-0.509367-
DOCK_PRE_RANK2.996854-
DOCK_PRIMARY_POSE_ID2456-
DOCK_PRIMARY_POSE_ID9239-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t14-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:LEU25;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:THR21-
DOCK_SCAFFOLDO=C(CSc1nncs1)c1c[nH]c(=O)[nH]c1=O-
DOCK_SCAFFOLDO=C(CSc1nncs1)c1c[nH]c(=O)[nH]c1=O-
DOCK_SCORE-26.871600-
DOCK_SCORE-19.318700-
DOCK_SCORE_INTER-28.155800-
DOCK_SCORE_INTER-21.807500-
DOCK_SCORE_INTER_KCAL-6.724900-
DOCK_SCORE_INTER_KCAL-5.208634-
DOCK_SCORE_INTER_NORM-1.340750-
DOCK_SCORE_INTER_NORM-1.038450-
DOCK_SCORE_INTRA1.284220-
DOCK_SCORE_INTRA2.488820-
DOCK_SCORE_INTRA_KCAL0.306731-
DOCK_SCORE_INTRA_KCAL0.594445-
DOCK_SCORE_INTRA_NORM0.061153-
DOCK_SCORE_INTRA_NORM0.118515-
DOCK_SCORE_KCAL-6.418174-
DOCK_SCORE_KCAL-4.614194-
DOCK_SCORE_NORM-1.279600-
DOCK_SCORE_NORM-0.919937-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC11H13N5O3S2-
DOCK_SOURCE_FORMULAC11H13N5O3S2-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP0.355300-
DOCK_SOURCE_LOGP0.355300-
DOCK_SOURCE_MW327.391000-
DOCK_SOURCE_MW327.391000-
DOCK_SOURCE_NAMEZ25107406-
DOCK_SOURCE_NAMEZ25107406-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA123.730000-
DOCK_SOURCE_TPSA123.730000-
DOCK_STRAIN_DELTA18.002437-
DOCK_STRAIN_DELTA14.988091-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT14-
EXACT_MASS327.045981276Da
FORMULAC11H13N5O3S2-
HBA8-
HBD2-
LOGP0.3552999999999997-
MOL_WEIGHT327.39100000000013g/mol
QED_SCORE0.5794045142129376-
ROTATABLE_BONDS6-
TPSA123.72999999999999A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T04 T04 selection_import_t04 1
native pose available
 -0.4869459919737201 -26.8716 13 0.68 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.0158041782628056 -19.3187 8 0.53 - Best pose
T04 — T04 1 poses · report selection_import_t04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
423 -0.4869459919737201 -1.34075 -26.8716 2 13 13 0.68 0.17 0.20 0.40 - no geometry warning; 5 clashes; 1 protein contact clash; 2 cofactor-context clashes Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
431 3.0158041782628056 -1.03845 -19.3187 8 12 8 0.53 0.33 0.40 0.40 - no geometry warning; 5 clashes; 2 protein clashes Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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