FAIRMol

Z56789391

ID 2302

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: O=C1C=C(O)C=C/C1=C(\O)N/N=C\c1sc2ccccc2c1O

Formula: C16H12N2O4S | MW: 328.34900000000005

LogP: 2.8808000000000007 | TPSA: 102.15

HBA/HBD: 7/4 | RotB: 3

InChIKey: RPFMWGSGGFCATL-DLPRFNKXSA-N

Recognized patterns

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

Bio motif

Michael acceptor Aza-Michael acceptor H-bond acceptor N H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base Michael acceptor (extended) ×2

Functional group

Carbonyl Ketone Phenol Enone ×2 Imine Alkene ×3 Enol ether ×2 Dienophile ×2

Ring system

Benzene Thiophene Benzothiophene
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.097090-
DOCK_BASE_INTER_RANK-1.290680-
DOCK_BASE_INTER_RANK-1.040840-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.161206-
DOCK_FINAL_RANK5.527293-
DOCK_FINAL_RANK3.898770-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:MET1011-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:THR3351-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.625693-
DOCK_MAX_CLASH_OVERLAP0.625766-
DOCK_MAX_CLASH_OVERLAP0.625721-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT14-
DOCK_POSE_COUNT14-
DOCK_PRE_RANK2.744495-
DOCK_PRE_RANK3.317412-
DOCK_PRE_RANK1.997554-
DOCK_PRIMARY_POSE_ID24376-
DOCK_PRIMARY_POSE_ID45689-
DOCK_PRIMARY_POSE_ID51659-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS52;C:CYS57;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE367;C:PRO336;C:SER162;C:THR335-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C1C=CC=CC1=CNN=Cc1cc2ccccc2s1-
DOCK_SCAFFOLDO=C1C=CC=CC1=CNN=Cc1cc2ccccc2s1-
DOCK_SCAFFOLDO=C1C=CC=CC1=CNN=Cc1cc2ccccc2s1-
DOCK_SCORE-19.783100-
DOCK_SCORE-26.391800-
DOCK_SCORE-24.384900-
DOCK_SCORE_INTER-25.233000-
DOCK_SCORE_INTER-29.685600-
DOCK_SCORE_INTER-23.939300-
DOCK_SCORE_INTER_KCAL-6.026801-
DOCK_SCORE_INTER_KCAL-7.090287-
DOCK_SCORE_INTER_KCAL-5.717806-
DOCK_SCORE_INTER_NORM-1.097090-
DOCK_SCORE_INTER_NORM-1.290680-
DOCK_SCORE_INTER_NORM-1.040840-
DOCK_SCORE_INTRA5.449940-
DOCK_SCORE_INTRA3.293410-
DOCK_SCORE_INTRA-0.445670-
DOCK_SCORE_INTRA_KCAL1.301696-
DOCK_SCORE_INTRA_KCAL0.786618-
DOCK_SCORE_INTRA_KCAL-0.106446-
DOCK_SCORE_INTRA_NORM0.236954-
DOCK_SCORE_INTRA_NORM0.143192-
DOCK_SCORE_INTRA_NORM-0.019377-
DOCK_SCORE_KCAL-4.725114-
DOCK_SCORE_KCAL-6.303576-
DOCK_SCORE_KCAL-5.824236-
DOCK_SCORE_NORM-0.860135-
DOCK_SCORE_NORM-1.147470-
DOCK_SCORE_NORM-1.060210-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000353-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000015-
DOCK_SCORE_RESTR_NORM0.000000-
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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC16H12N2O4S-
DOCK_SOURCE_FORMULAC16H12N2O4S-
DOCK_SOURCE_FORMULAC16H12N2O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP2.880800-
DOCK_SOURCE_LOGP2.880800-
DOCK_SOURCE_LOGP2.880800-
DOCK_SOURCE_MW328.349000-
DOCK_SOURCE_MW328.349000-
DOCK_SOURCE_MW328.349000-
DOCK_SOURCE_NAMEZ56789391-
DOCK_SOURCE_NAMEZ56789391-
DOCK_SOURCE_NAMEZ56789391-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA102.150000-
DOCK_SOURCE_TPSA102.150000-
DOCK_SOURCE_TPSA102.150000-
DOCK_STRAIN_DELTA52.278519-
DOCK_STRAIN_DELTA48.831353-
DOCK_STRAIN_DELTA43.686933-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT12-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS328.051777864Da
FORMULAC16H12N2O4S-
HBA7-
HBD4-
LOGP2.8808000000000007-
MOL_WEIGHT328.34900000000005g/mol
QED_SCORE0.3002386185057839-
ROTATABLE_BONDS3-
TPSA102.15A^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 14
native pose available
 3.8987699743077013 -24.3849 13 0.93 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 8
native pose available
 5.161206412359105 -19.7831 13 0.81 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 14
native pose available
 5.527293043284608 -26.3918 6 0.22 - Best pose
T21 — T21 14 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
1803 3.8987699743077013 -1.04084 -24.3849 7 15 13 0.93 0.33 0.44 0.62 - no geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 43.7 Open pose
1800 4.257384035682444 -1.14426 -25.7956 11 14 13 0.93 0.58 0.67 0.75 - no geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 32.0 Open pose
1807 5.0349658972201485 -1.04627 -23.8617 8 15 12 0.86 0.33 0.44 0.50 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 26.3 Open pose
1806 4.45085626388052 -1.08301 -22.4865 8 15 13 0.93 0.42 0.56 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 20.8 Open pose
1804 5.612340020981091 -0.974157 -21.0765 10 14 13 0.93 0.58 0.67 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.2 Open pose
1810 6.070553903867041 -1.10483 -23.4416 11 15 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 15.0 Open pose
1809 6.299852897318756 -0.855266 -15.3199 7 15 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.1 Open pose
1805 6.379506706270727 -0.956829 -20.1996 7 14 12 0.86 0.25 0.22 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 37.1 Open pose
1808 6.683971540656304 -0.992565 -20.7572 11 15 12 0.86 0.58 0.67 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.4 Open pose
1811 7.011763567286984 -1.12962 -23.1017 11 17 14 1.00 0.58 0.78 1.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.5 Open pose
1802 7.254016291055951 -1.35218 -29.1881 15 14 12 0.86 0.50 0.56 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 47.4 Open pose
1813 7.377547349021432 -1.04861 -22.0888 10 12 11 0.79 0.33 0.22 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 29.6 Open pose
1812 8.08115957530435 -0.923447 -18.3416 12 14 13 0.93 0.58 0.56 0.62 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 35.3 Open pose
1801 9.833612103152387 -1.00699 -22.5465 8 16 14 1.00 0.42 0.56 0.62 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 44.6 Open pose
T12 — T12 8 poses · report dockmulti_91311c650f2e_T12
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
1433 5.161206412359105 -1.09709 -19.7831 8 15 13 0.81 0.25 0.30 0.50 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 52.3 Open pose
1432 4.675523619841033 -1.28188 -28.1595 9 16 16 1.00 0.42 0.40 0.60 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 28.4 Open pose
1434 5.921081628683008 -1.24119 -26.4749 11 17 16 1.00 0.67 0.70 0.70 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 22.1 Open pose
1436 7.686891049856183 -1.18937 -26.1474 11 17 16 1.00 0.67 0.70 0.70 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 24.0 Open pose
1430 7.978902859210685 -1.19397 -26.3453 9 16 16 1.00 0.50 0.40 0.50 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 38.0 Open pose
1435 8.249529394306716 -1.17493 -22.475 10 16 14 0.88 0.50 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 27.2 Open pose
1437 10.530185459831232 -1.12764 -22.1902 9 17 15 0.94 0.42 0.40 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 29.4 Open pose
1431 11.983100839171394 -0.945721 -21.4412 9 17 14 0.88 0.33 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 52.7 Open pose
T19 — T19 14 poses · report dockmulti_91311c650f2e_T19
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
956 5.527293043284608 -1.29068 -26.3918 12 13 6 0.22 0.17 0.40 0.25 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 48.8 Open pose
959 5.5666058504698075 -1.30942 -30.9638 7 19 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
965 5.7774171205376526 -1.35114 -31.1657 7 16 7 0.26 0.17 0.40 0.25 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 29.0 Open pose
962 6.020797640858017 -1.25097 -26.6736 10 15 5 0.19 0.33 0.60 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 37.3 Open pose
966 6.124627012259564 -1.24484 -32.7419 8 14 5 0.19 0.25 0.60 0.50 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 35.3 Open pose
957 7.023342879753807 -1.30403 -29.5181 9 19 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 35.1 Open pose
963 7.85039681913483 -1.3045 -31.1016 10 12 11 0.41 0.08 0.40 0.50 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 12.9 Open pose
955 7.9296714290296 -1.32968 -30.8026 6 16 6 0.22 0.17 0.40 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 35.1 Open pose
953 8.406127500639002 -1.32272 -30.6872 9 20 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 43.3 Open pose
958 8.65724199696673 -1.41622 -30.4547 10 16 6 0.22 0.25 0.40 0.25 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 40.2 Open pose
960 9.419486066634427 -1.33797 -29.9491 6 18 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; moderate strain Δ 17.9 Open pose
961 11.231132199489323 -1.25596 -27.5091 7 18 8 0.30 0.17 0.40 0.25 - yes excluded; geometry warning; 6 clashes; 5 protein clashes; high strain Δ 30.3 Open pose
964 11.921206790562831 -1.28042 -33.5389 6 18 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 9 clashes; 5 protein clashes; moderate strain Δ 13.1 Open pose
954 12.205827432342328 -1.35457 -31.2669 7 19 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 4 protein clashes; high strain Δ 50.4 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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