FAIRMol

Z49891479

ID 1338

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: COc1cc(/C=N/Nc2ncnc3sc4c(c23)CCC4)ccc1O

Formula: C17H16N4O2S | MW: 340.40800000000013

LogP: 3.3402000000000016 | TPSA: 79.63

HBA/HBD: 7/2 | RotB: 4

InChIKey: ZEQVPYCTTMNPIL-DNTJNYDQSA-N

Recognized patterns

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

Bio motif

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

Functional group

Phenol Aryl ether Imine Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.047630-
DOCK_BASE_INTER_RANK-0.919368-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.646591-
DOCK_FINAL_RANK4.943962-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.694966-
DOCK_MAX_CLASH_OVERLAP0.695047-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK1.958786-
DOCK_PRE_RANK3.819296-
DOCK_PRIMARY_POSE_ID11808-
DOCK_PRIMARY_POSE_ID19598-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCC3)c1ccccc1-
DOCK_SCORE-22.087800-
DOCK_SCORE-16.145700-
DOCK_SCORE_INTER-25.143200-
DOCK_SCORE_INTER-22.064800-
DOCK_SCORE_INTER_KCAL-6.005353-
DOCK_SCORE_INTER_KCAL-5.270089-
DOCK_SCORE_INTER_NORM-1.047630-
DOCK_SCORE_INTER_NORM-0.919368-
DOCK_SCORE_INTRA3.055440-
DOCK_SCORE_INTRA5.919090-
DOCK_SCORE_INTRA_KCAL0.729780-
DOCK_SCORE_INTRA_KCAL1.413751-
DOCK_SCORE_INTRA_NORM0.127310-
DOCK_SCORE_INTRA_NORM0.246629-
DOCK_SCORE_KCAL-5.275583-
DOCK_SCORE_KCAL-3.856336-
DOCK_SCORE_NORM-0.920324-
DOCK_SCORE_NORM-0.672739-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_FORMULAC17H16N4O2S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_LOGP3.340200-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_MW340.408000-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_NAMEZ49891479-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_STRAIN_DELTA23.463420-
DOCK_STRAIN_DELTA30.744438-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT10-
EXACT_MASS340.09939675199996Da
FORMULAC17H16N4O2S-
HBA7-
HBD2-
LOGP3.3402000000000016-
MOL_WEIGHT340.40800000000013g/mol
QED_SCORE0.5623592647092172-
ROTATABLE_BONDS4-
TPSA79.63A^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
T07 T07 dockmulti_91311c650f2e_T07 8
native pose available
 2.6465910966268873 -22.0878 12 0.63 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 4.9439622016269515 -16.1457 13 0.76 - Best pose
T07 — T07 8 poses · report dockmulti_91311c650f2e_T07
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
1370 2.6465910966268873 -1.04763 -22.0878 1 14 12 0.63 0.00 0.00 0.20 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 23.5 Open pose
1368 3.2876693550988687 -1.06477 -26.2729 1 15 13 0.68 0.00 0.00 0.20 - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 31.7 Open pose
1364 3.602721244583072 -1.09085 -24.1927 6 15 13 0.68 0.17 0.20 0.60 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 30.6 Open pose
1371 4.058395351931927 -1.14105 -26.7059 3 15 13 0.68 0.17 0.20 0.20 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 22.9 Open pose
1369 4.2751692054653905 -1.10227 -21.3225 2 15 13 0.68 0.17 0.20 0.20 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 28.9 Open pose
1367 6.5877190178282214 -1.22097 -28.9189 4 15 15 0.79 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
1365 10.784961452483486 -1.10824 -20.9629 6 18 13 0.68 0.33 0.40 0.60 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 28.0 Open pose
1366 11.95034435488239 -1.05659 -21.2916 6 17 11 0.58 0.17 0.20 0.60 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; moderate strain Δ 17.9 Open pose
T10 — T10 8 poses · report dockmulti_91311c650f2e_T10
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
1792 4.9439622016269515 -0.919368 -16.1457 8 13 13 0.76 0.38 0.36 0.55 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 30.7 Open pose
1788 5.901168191680162 -0.986641 -14.2814 8 13 13 0.76 0.38 0.36 0.55 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.4 Open pose
1786 7.77459149530689 -0.979084 -23.9116 10 15 14 0.82 0.31 0.36 0.36 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 17.4 Open pose
1791 7.881146697715474 -0.783118 -17.0869 8 16 14 0.82 0.15 0.27 0.36 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.7 Open pose
1789 8.020008379892406 -1.06385 -22.0827 10 14 13 0.76 0.38 0.27 0.45 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 23.7 Open pose
1793 8.69230348762009 -0.924301 -20.8136 9 14 13 0.76 0.38 0.27 0.36 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 24.4 Open pose
1790 9.024632868844039 -0.881161 -21.1491 7 12 11 0.65 0.31 0.36 0.36 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 22.0 Open pose
1787 10.11152815061737 -1.03554 -25.0142 8 14 13 0.76 0.31 0.27 0.27 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 31.0 Open pose

Heterocycles & Functional Groups

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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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⚗ AI Structural Analysis

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