FAIRMol

Z49547268

ID 1324

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

SMILES: O=C(N/N=C\c1c(O)ccc2ccccc12)c1ccncc1

Formula: C17H13N3O2 | MW: 291.31

LogP: 2.7043 | TPSA: 74.58000000000001

HBA/HBD: 4/2 | RotB: 3

InChIKey: WQSHHAVECQJKLX-ODLFYWEKSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Phenol Imine

Ring system

Benzene ×2 Pyridine Naphthalene
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.392330-
DOCK_BASE_INTER_RANK-0.926483-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_FINAL_RANK2.255710-
DOCK_FINAL_RANK4.934121-
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:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
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:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.654042-
DOCK_MAX_CLASH_OVERLAP0.655722-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK1.973596-
DOCK_PRE_RANK4.072646-
DOCK_PRIMARY_POSE_ID11763-
DOCK_PRIMARY_POSE_ID19533-
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:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:TYR49-
DOCK_SCAFFOLDO=C(NN=Cc1cccc2ccccc12)c1ccncc1-
DOCK_SCAFFOLDC(=NN=Cc1cccc2ccccc12)c1ccncc1-
DOCK_SCORE-29.208700-
DOCK_SCORE-21.484100-
DOCK_SCORE_INTER-30.631300-
DOCK_SCORE_INTER-20.382600-
DOCK_SCORE_INTER_KCAL-7.316163-
DOCK_SCORE_INTER_KCAL-4.868302-
DOCK_SCORE_INTER_NORM-1.392330-
DOCK_SCORE_INTER_NORM-0.926483-
DOCK_SCORE_INTRA1.422600-
DOCK_SCORE_INTRA-1.101460-
DOCK_SCORE_INTRA_KCAL0.339782-
DOCK_SCORE_INTRA_KCAL-0.263079-
DOCK_SCORE_INTRA_NORM0.064663-
DOCK_SCORE_INTRA_NORM-0.050066-
DOCK_SCORE_KCAL-6.976381-
DOCK_SCORE_KCAL-5.131391-
DOCK_SCORE_NORM-1.327670-
DOCK_SCORE_NORM-0.976549-
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_FORMULAC17H13N3O2-
DOCK_SOURCE_FORMULAC17H13N3O2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_HEAVY_ATOMS22.000000-
DOCK_SOURCE_LOGP2.704300-
DOCK_SOURCE_LOGP3.279100-
DOCK_SOURCE_MW291.310000-
DOCK_SOURCE_MW291.310000-
DOCK_SOURCE_NAMEZ49547268-
DOCK_SOURCE_NAMEZ49547268-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA74.580000-
DOCK_SOURCE_TPSA78.070000-
DOCK_STRAIN_DELTA16.701893-
DOCK_STRAIN_DELTA26.357921-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT10-
EXACT_MASS291.100776656Da
FORMULAC17H13N3O2-
HBA4-
HBD2-
LOGP2.7043-
MOL_WEIGHT291.31g/mol
QED_SCORE0.5752672219870706-
ROTATABLE_BONDS3-
TPSA74.58000000000001A^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
 2.25570982417766 -29.2087 13 0.68 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 4.934121159327745 -21.4841 11 0.65 - 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
1325 2.25570982417766 -1.39233 -29.2087 4 13 13 0.68 0.50 0.40 0.40 - no geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 16.7 Open pose
1327 2.4620140988579484 -1.4255 -33.0903 4 13 13 0.68 0.50 0.40 0.40 - no geometry warning; 13 clashes; 1 protein contact clash; high strain Δ 26.2 Open pose
1331 7.366131614032277 -1.34499 -32.3933 5 13 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 24.4 Open pose
1329 7.473737443928767 -1.2943 -27.6056 4 13 13 0.68 0.00 0.20 0.40 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
1324 9.134944882063524 -1.56773 -33.1942 6 15 11 0.58 0.33 0.60 0.60 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 15.9 Open pose
1328 9.427982432108303 -1.4591 -33.0794 3 13 9 0.47 0.17 0.20 0.20 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 19.9 Open pose
1330 9.858846981326668 -1.23982 -33.5707 2 14 10 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 26.9 Open pose
1326 10.139576705733996 -1.22665 -35.4778 2 14 10 0.53 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 23.1 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
1727 4.934121159327745 -0.926483 -21.4841 6 11 11 0.65 0.38 0.27 0.27 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 26.4 Open pose
1724 5.119099879970069 -1.13244 -22.5462 9 13 12 0.71 0.31 0.45 0.45 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1728 5.241121701334908 -0.967304 -20.3954 9 13 12 0.71 0.31 0.45 0.45 - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 12.8 Open pose
1725 5.483450488463616 -0.923711 -18.3994 6 12 12 0.71 0.38 0.45 0.45 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1729 6.633007709077879 -0.892696 -19.0809 5 12 12 0.71 0.31 0.36 0.36 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
1730 9.000785013332667 -0.98006 -27.4666 9 13 12 0.71 0.38 0.45 0.45 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 26.7 Open pose
1726 9.04777474559883 -1.17484 -30.8377 9 13 12 0.71 0.38 0.45 0.45 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 27.4 Open pose
1731 13.545876231582596 -0.954063 -22.151 9 13 12 0.71 0.38 0.27 0.27 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 37.2 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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