FAIRMol

Z49890534

ID 53

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Cc1sc2ncnc(N/N=C/c3ccccc3O)c2c1C

Formula: C15H14N4OS | MW: 298.3710000000001

LogP: 3.459740000000002 | TPSA: 70.4

HBA/HBD: 6/2 | RotB: 3

InChIKey: GUXSDTCRRCSSAE-CNHKJKLMSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×3 H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Phenol Imine

Ring system

Benzene Pyrimidine Thiophene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.151720-
DOCK_BASE_INTER_RANK-1.070900-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK3.213628-
DOCK_FINAL_RANK4.279970-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.681992-
DOCK_MAX_CLASH_OVERLAP0.682417-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.030395-
DOCK_PRE_RANK4.075813-
DOCK_PRIMARY_POSE_ID2478-
DOCK_PRIMARY_POSE_ID16670-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_SCAFFOLDC(=NNc1ncnc2sccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sccc12)c1ccccc1-
DOCK_SCORE-25.142700-
DOCK_SCORE-16.333900-
DOCK_SCORE_INTER-24.186200-
DOCK_SCORE_INTER-22.488900-
DOCK_SCORE_INTER_KCAL-5.776777-
DOCK_SCORE_INTER_KCAL-5.371384-
DOCK_SCORE_INTER_NORM-1.151720-
DOCK_SCORE_INTER_NORM-1.070900-
DOCK_SCORE_INTRA-0.956559-
DOCK_SCORE_INTRA6.154980-
DOCK_SCORE_INTRA_KCAL-0.228470-
DOCK_SCORE_INTRA_KCAL1.470092-
DOCK_SCORE_INTRA_NORM-0.045550-
DOCK_SCORE_INTRA_NORM0.293094-
DOCK_SCORE_KCAL-6.005233-
DOCK_SCORE_KCAL-3.901287-
DOCK_SCORE_NORM-1.197270-
DOCK_SCORE_NORM-0.777806-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC15H14N4OS-
DOCK_SOURCE_FORMULAC15H14N4OS-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP3.459740-
DOCK_SOURCE_LOGP3.459740-
DOCK_SOURCE_MW298.371000-
DOCK_SOURCE_MW298.371000-
DOCK_SOURCE_NAMEZ49890534-
DOCK_SOURCE_NAMEZ49890534-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA70.400000-
DOCK_SOURCE_TPSA70.400000-
DOCK_STRAIN_DELTA31.720559-
DOCK_STRAIN_DELTA15.402624-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
EXACT_MASS298.088832068Da
FORMULAC15H14N4OS-
HBA6-
HBD2-
LOGP3.459740000000002-
MOL_WEIGHT298.3710000000001g/mol
QED_SCORE0.5736261840750098-
ROTATABLE_BONDS3-
TPSA70.4A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 3.213628442979987 -25.1427 15 0.71 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 4.27997042947577 -16.3339 12 0.57 - Best pose
T02 — T02 4 poses · report dockmulti_91311c650f2e_T02
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
2478 3.213628442979987 -1.15172 -25.1427 2 15 15 0.71 0.20 0.20 0.20 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 31.7 Open pose
2481 4.484373339867986 -1.09332 -21.333 4 14 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 16.8 Open pose
2479 6.301372966007559 -1.07032 -26.8029 4 14 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 21.6 Open pose
2480 7.692913435997724 -1.08236 -18.5653 5 15 11 0.52 0.00 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
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
1473 4.27997042947577 -1.0709 -16.3339 7 16 12 0.57 0.00 0.17 0.17 - no geometry warning; 8 clashes; 11 protein contact clashes; moderate strain Δ 15.4 Open pose
1471 5.745309613320205 -1.3855 -28.0152 7 15 12 0.57 0.14 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 24.0 Open pose
1474 8.841111409484908 -1.15102 -19.024 5 9 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 16.3 Open pose
1472 10.745281800144463 -1.06942 -23.691 6 9 6 0.29 0.29 0.17 0.17 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; high strain Δ 27.2 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.