FAIRMol

Z49835124

ID 195

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: O=C(COc1ccccc1-c1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc1Cl

Formula: C24H19ClN4O2S | MW: 462.9620000000003

LogP: 5.736200000000004 | TPSA: 75.61

HBA/HBD: 6/2 | RotB: 8

InChIKey: LKVYIYVCIPSIIU-CVKSISIWSA-N

Recognized patterns

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

Bio motif

Biphenyl Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Carbonyl Amide Secondary amine Chlorine Aryl ether Imine Ether

Ring system

Benzene ×3 Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.643207-
DOCK_BASE_INTER_RANK-0.994746-
DOCK_BASE_INTER_RANK-0.604326-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK4.622817-
DOCK_FINAL_RANK6.811664-
DOCK_FINAL_RANK5.458848-
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:ALA101-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.620877-
DOCK_MAX_CLASH_OVERLAP0.624431-
DOCK_MAX_CLASH_OVERLAP0.620809-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.324280-
DOCK_PRE_RANK5.485873-
DOCK_PRE_RANK4.575805-
DOCK_PRIMARY_POSE_ID3245-
DOCK_PRIMARY_POSE_ID15145-
DOCK_PRIMARY_POSE_ID30777-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG242;A:ARG337;A:ASN20;A:ASP243;A:ASP385;A:GLU384;A:LEU25;A:LEU382;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_SCAFFOLDO=C(COc1ccccc1-c1ccccc1)NN=Cc1cnc(Nc2ccccc2)s1-
DOCK_SCAFFOLDC(COc1ccccc1-c1ccccc1)=NN=Cc1cnc(Nc2ccccc2)s1-
DOCK_SCAFFOLDO=C(COc1ccccc1-c1ccccc1)NN=Cc1cnc(Nc2ccccc2)s1-
DOCK_SCORE-18.685500-
DOCK_SCORE-26.665200-
DOCK_SCORE-15.866200-
DOCK_SCORE_INTER-20.582600-
DOCK_SCORE_INTER-31.831900-
DOCK_SCORE_INTER-19.338400-
DOCK_SCORE_INTER_KCAL-4.916072-
DOCK_SCORE_INTER_KCAL-7.602922-
DOCK_SCORE_INTER_KCAL-4.618899-
DOCK_SCORE_INTER_NORM-0.643207-
DOCK_SCORE_INTER_NORM-0.994746-
DOCK_SCORE_INTER_NORM-0.604326-
DOCK_SCORE_INTRA1.897090-
DOCK_SCORE_INTRA4.793880-
DOCK_SCORE_INTRA3.472190-
DOCK_SCORE_INTRA_KCAL0.453112-
DOCK_SCORE_INTRA_KCAL1.144999-
DOCK_SCORE_INTRA_KCAL0.829319-
DOCK_SCORE_INTRA_NORM0.059284-
DOCK_SCORE_INTRA_NORM0.149809-
DOCK_SCORE_INTRA_NORM0.108506-
DOCK_SCORE_KCAL-4.462957-
DOCK_SCORE_KCAL-6.368876-
DOCK_SCORE_KCAL-3.789578-
DOCK_SCORE_NORM-0.583923-
DOCK_SCORE_NORM-0.833286-
DOCK_SCORE_NORM-0.495820-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.372852-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.011652-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC24H19ClN4O2S-
DOCK_SOURCE_FORMULAC24H19ClN4O2S-
DOCK_SOURCE_FORMULAC24H19ClN4O2S-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP5.736200-
DOCK_SOURCE_LOGP6.576500-
DOCK_SOURCE_LOGP5.736200-
DOCK_SOURCE_MW462.962000-
DOCK_SOURCE_MW462.962000-
DOCK_SOURCE_MW462.962000-
DOCK_SOURCE_NAMEZ49835124-
DOCK_SOURCE_NAMEZ49835124-
DOCK_SOURCE_NAMEZ49835124-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA75.610000-
DOCK_SOURCE_TPSA79.100000-
DOCK_SOURCE_TPSA75.610000-
DOCK_STRAIN_DELTA16.975620-
DOCK_STRAIN_DELTA34.096515-
DOCK_STRAIN_DELTA26.717382-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT14-
EXACT_MASS462.091724528Da
FORMULAC24H19ClN4O2S-
HBA6-
HBD2-
LOGP5.736200000000004-
MOL_WEIGHT462.9620000000003g/mol
QED_SCORE0.25855163361044076-
ROTATABLE_BONDS8-
TPSA75.61A^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 2
native pose available
 4.622816935497649 -18.6855 17 0.81 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 2
native pose available
 5.458848307728172 -15.8662 10 0.67 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 2
native pose available
 6.8116642948434 -26.6652 12 0.63 - Best pose
T02 — T02 2 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
3245 4.622816935497649 -0.643207 -18.6855 3 17 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 17.0 Open pose
3246 6.341659014458244 -0.788881 -20.2121 2 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 39.0 Open pose
T14 — T14 2 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
2756 5.458848307728172 -0.604326 -15.8662 5 13 10 0.67 0.00 0.20 0.40 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 26.7 Open pose
2757 9.266257153898845 -0.673486 -17.9248 5 13 8 0.53 0.17 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 27.0 Open pose
T08 — T08 2 poses · report dockmulti_91311c650f2e_T08
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
2292 6.8116642948434 -0.994746 -26.6652 5 16 12 0.63 0.50 0.60 0.60 - no geometry warning; 12 clashes; 13 protein contact clashes; high strain Δ 34.1 Open pose
2293 6.433928564739298 -0.892806 -24.2059 2 19 16 0.84 0.17 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.5 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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