FAIRMol

Z49894309

ID 1416

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: COc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1O

Formula: C18H18N4O2S | MW: 354.4350000000002

LogP: 3.7303000000000024 | TPSA: 79.63000000000001

HBA/HBD: 7/2 | RotB: 4

InChIKey: KAHZXGDQZBMQFN-ZVBGSRNCSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.186480-
DOCK_BASE_INTER_RANK-0.953281-
DOCK_BASE_INTER_RANK-0.680181-
DOCK_BASE_INTER_RANK-0.817639-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.173513-
DOCK_FINAL_RANK4.771587-
DOCK_FINAL_RANK4.695288-
DOCK_FINAL_RANK3.924115-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS511-
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:SER2821-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.684564-
DOCK_MAX_CLASH_OVERLAP0.684574-
DOCK_MAX_CLASH_OVERLAP0.684473-
DOCK_MAX_CLASH_OVERLAP0.684591-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK3.680700-
DOCK_PRE_RANK3.988247-
DOCK_PRE_RANK3.882302-
DOCK_PRE_RANK3.008727-
DOCK_PRIMARY_POSE_ID12404-
DOCK_PRIMARY_POSE_ID20174-
DOCK_PRIMARY_POSE_ID30492-
DOCK_PRIMARY_POSE_ID52560-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;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:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LYS51;A:SER282;A:THR241-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ASP10;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2sc3c(c12)CCCC3)c1ccccc1-
DOCK_SCORE-25.227000-
DOCK_SCORE-16.677700-
DOCK_SCORE-14.406800-
DOCK_SCORE-14.774000-
DOCK_SCORE_INTER-29.662100-
DOCK_SCORE_INTER-23.832000-
DOCK_SCORE_INTER-17.004500-
DOCK_SCORE_INTER-20.441000-
DOCK_SCORE_INTER_KCAL-7.084674-
DOCK_SCORE_INTER_KCAL-5.692178-
DOCK_SCORE_INTER_KCAL-4.061457-
DOCK_SCORE_INTER_KCAL-4.882251-
DOCK_SCORE_INTER_NORM-1.186480-
DOCK_SCORE_INTER_NORM-0.953281-
DOCK_SCORE_INTER_NORM-0.680181-
DOCK_SCORE_INTER_NORM-0.817639-
DOCK_SCORE_INTRA4.435060-
DOCK_SCORE_INTRA7.154340-
DOCK_SCORE_INTRA2.572540-
DOCK_SCORE_INTRA5.666970-
DOCK_SCORE_INTRA_KCAL1.059296-
DOCK_SCORE_INTRA_KCAL1.708785-
DOCK_SCORE_INTRA_KCAL0.614441-
DOCK_SCORE_INTRA_KCAL1.353533-
DOCK_SCORE_INTRA_NORM0.177402-
DOCK_SCORE_INTRA_NORM0.286174-
DOCK_SCORE_INTRA_NORM0.102902-
DOCK_SCORE_INTRA_NORM0.226679-
DOCK_SCORE_KCAL-6.025368-
DOCK_SCORE_KCAL-3.983402-
DOCK_SCORE_KCAL-3.441007-
DOCK_SCORE_KCAL-3.528711-
DOCK_SCORE_NORM-1.009080-
DOCK_SCORE_NORM-0.667108-
DOCK_SCORE_NORM-0.576272-
DOCK_SCORE_NORM-0.590960-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.025184-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001007-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC18H18N4O2S-
DOCK_SOURCE_FORMULAC18H18N4O2S-
DOCK_SOURCE_FORMULAC18H18N4O2S-
DOCK_SOURCE_FORMULAC18H18N4O2S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP3.730300-
DOCK_SOURCE_LOGP3.730300-
DOCK_SOURCE_LOGP3.730300-
DOCK_SOURCE_LOGP3.730300-
DOCK_SOURCE_MW354.435000-
DOCK_SOURCE_MW354.435000-
DOCK_SOURCE_MW354.435000-
DOCK_SOURCE_MW354.435000-
DOCK_SOURCE_NAMEZ49894309-
DOCK_SOURCE_NAMEZ49894309-
DOCK_SOURCE_NAMEZ49894309-
DOCK_SOURCE_NAMEZ49894309-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_SOURCE_TPSA79.630000-
DOCK_STRAIN_DELTA20.213543-
DOCK_STRAIN_DELTA25.055664-
DOCK_STRAIN_DELTA25.549763-
DOCK_STRAIN_DELTA27.256462-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT21-
EXACT_MASS354.11504681599996Da
FORMULAC18H18N4O2S-
HBA7-
HBD2-
LOGP3.7303000000000024-
MOL_WEIGHT354.4350000000002g/mol
QED_SCORE0.5511619128840058-
ROTATABLE_BONDS4-
TPSA79.63000000000001A^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
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 3.9241151101944065 -14.774 11 0.79 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 6
native pose available
 4.173512865620554 -25.227 12 0.63 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 4.695288002351461 -14.4068 8 0.53 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 6
native pose available
 4.771586809092184 -16.6777 15 0.88 - Best pose
T21 — T21 6 poses · report dockmulti_91311c650f2e_T21
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
2704 3.9241151101944065 -0.817639 -14.774 6 12 11 0.79 0.33 0.44 0.50 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 27.3 Open pose
2703 4.8979588920889485 -0.849387 -23.9657 12 16 13 0.93 0.58 0.44 0.50 - no geometry warning; 9 clashes; 11 protein contact clashes; moderate strain Δ 16.6 Open pose
2706 5.28083920891553 -0.959996 -20.1471 8 14 13 0.93 0.42 0.44 0.62 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 24.3 Open pose
2702 5.461822038255767 -0.869612 -19.2561 4 15 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 19.0 Open pose
2707 5.872577848401896 -0.876064 -23.2507 9 15 11 0.79 0.42 0.44 0.50 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 29.6 Open pose
2705 7.777974874753324 -1.01307 -21.9618 11 15 11 0.79 0.42 0.44 0.50 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 27.1 Open pose
T07 — T07 6 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
1966 4.173512865620554 -1.18648 -25.227 2 15 12 0.63 0.17 0.20 0.20 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 20.2 Open pose
1965 5.711800839579892 -1.15236 -26.3818 3 16 14 0.74 0.17 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 45.6 Open pose
1969 8.135324973568435 -1.10219 -27.6752 6 16 11 0.58 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 21.8 Open pose
1968 8.646081862941534 -1.0862 -24.2162 4 18 14 0.74 0.17 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 26.3 Open pose
1967 9.409314113100834 -1.04668 -23.1903 7 18 13 0.68 0.33 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 19.3 Open pose
1964 10.016925584497834 -1.21413 -26.104 2 17 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 28.9 Open pose
T14 — T14 6 poses · report dockmulti_91311c650f2e_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
2471 4.695288002351461 -0.680181 -14.4068 4 11 8 0.53 0.17 0.20 0.40 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 25.5 Open pose
2470 6.534338927527394 -0.947887 -19.8607 6 13 8 0.53 0.17 0.40 0.60 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 14.6 Open pose
2469 7.767455173050151 -0.850102 -16.5444 4 16 9 0.60 0.17 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 26.4 Open pose
2467 7.8995981474385335 -0.886765 -16.2724 5 11 7 0.47 0.00 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.2 Open pose
2468 8.156427388204762 -1.10317 -24.9592 7 13 8 0.53 0.17 0.40 0.60 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 30.0 Open pose
2472 9.090350553546367 -0.824076 -20.4991 8 12 8 0.53 0.17 0.40 0.60 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 29.7 Open pose
T10 — T10 6 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
2368 4.771586809092184 -0.953281 -16.6777 8 16 15 0.88 0.54 0.55 0.55 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 25.1 Open pose
2367 7.004765791439771 -0.75644 -20.6734 10 14 13 0.76 0.38 0.36 0.36 - no geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 35.9 Open pose
2366 5.1419543431780514 -1.03947 -21.6428 8 15 14 0.82 0.31 0.36 0.36 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.6 Open pose
2370 5.301103071930877 -0.887228 -19.6493 7 15 14 0.82 0.31 0.36 0.36 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 24.2 Open pose
2371 7.995341391594921 -0.739527 -17.6193 6 14 14 0.82 0.38 0.36 0.36 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 35.9 Open pose
2369 9.243590923925963 -0.833299 -14.9795 7 14 13 0.76 0.46 0.36 0.45 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 26.1 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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