Ligand profile
CHEMBL526728
Bioactivity hit from ChEMBL on a similar protein.
Bound to: P35318
Via homolog
pchembl
8.99
~1.0 nM
Mol. weight
3546.15 Da
Permeability
Check
PAINS
Clean
Identifiers
Database identifiers and provenance.
- Ligand ID
CHEMBL526728- UniProt (similar protein)
P06881- pchembl
- 8.990 (~1.0 nM)
- Target protein
- P35318
Structure
2D representation rendered from SMILES.
Physicochemical properties
Computed with RDKit from SMILES.
Molecular weight
3546.15 Da
LogP (Crippen)
-10.94
H-bond donors
48
H-bond acceptors
43
TPSA
1362.85 Ų
Rotatable bonds
86
Aromatic rings
6 / 10
Heavy atoms
253
Fraction sp³ C
0.59
Formula
C₁₆₆H₂₅₄N₄₈O₃₉
Drug-likeness
Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.
Permeability proxy
Check
Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.
- TPSA ≤ 90 Ų 1362.8
- −1 ≤ LogP ≤ 5 -10.94
Lipinski's Rule of Five
Fail
3 violations
- MW ≤ 500 Da 3546.2
- LogP ≤ 5 -10.94
- H-bond donors ≤ 5 48
- H-bond acceptors ≤ 10 43
Veber's rules
Fail
- Rotatable bonds ≤ 10 86
- TPSA ≤ 140 Ų 1362.8
PAINS
Clean
No PAINS structural alerts detected.
Chemical representations
Canonical representations for cheminformatics workflows.
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@H]2CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(C)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)N[C@H]2CCC(=O)NCCCC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC2=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(C)C
InChI
InChI=1S/C166H254N48O39/c1-86(2)69-112-148(238)192-104(51-31-35-63-178-125(220)60-58-110(146(236)202-117(75-100-79-176-85-187-100)150(240)194-108(144(234)199-112)54-38-66-181-166(174)175)197-159(249)133(90(9)10)209-153(243)116(189-95(17)217)74-99-78-182-102-48-28-27-47-101(99)102)140(230)185-82-127(222)190-109-57-59-124(219)177-62-34-30-50-103(191-142(232)107(53-37-65-180-165(172)173)195-155(245)120(84-215)206-149(239)113(70-87(3)4)200-145(109)235)139(229)184-80-126(221)183-81-128(223)207-132(89(7)8)161(251)210-134(91(11)12)160(250)196-106(52-32-36-64-179-164(170)171)141(231)193-105(49-29-33-61-167)143(233)203-118(76-123(168)218)151(241)201-115(73-98-45-25-20-26-46-98)152(242)211-135(92(13)14)163(253)214-68-40-56-122(214)157(247)212-136(94(16)216)162(252)205-119(77-130(225)226)154(244)208-131(88(5)6)158(248)186-83-129(224)213-67-39-55-121(213)156(246)204-114(72-97-43-23-19-24-44-97)147(237)188-93(15)138(228)198-111(137(169)227)71-96-41-21-18-22-42-96/h18-28,41-48,78-79,85-94,103-122,131-136,182,215-216H,29-40,49-77,80-84,167H2,1-17H3,(H2,168,218)(H2,169,227)(H,176,187)(H,177,219)(H,178,220)(H,183,221)(H,184,229)(H,185,230)(H,186,248)(H,188,237)(H,189,217)(H,190,222)(H,191,232)(H,192,238)(H,193,231)(H,194,240)(H,195,245)(H,196,250)(H,197,249)(H,198,228)(H,199,234)(H,200,235)(H,201,241)(H,202,236)(H,203,233)(H,204,246)(H,205,252)(H,206,239)(H,207,223)(H,208,244)(H,209,243)(H,210,251)(H,211,242)(H,212,247)(H,225,226)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)/t93-,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,131-,132-,133-,134-,135-,136-/m0/s1InChI=1S/C166H254N48O39/c1-86(2)69-112-148(238)192-104(51-31-35-63-178-125(220)60-58-110(146(236)202-117(75-100-79-176-85-187-100)150(240)194-108(144(234)199-112)54-38-66-181-166(174)175)197-159(249)133(90(9)10)209-153(243)116(189-95(17)217)74-99-78-182-102-48-28-27-47-101(99)102)140(230)185-82-127(222)190-109-57-59-124(219)177-62-34-30-50-103(191-142(232)107(53-37-65-180-165(172)173)195-155(245)120(84-215)206-149(239)113(70-87(3)4)200-145(109)235)139(229)184-80-126(221)183-81-128(223)207-132(89(7)8)161(251)210-134(91(11)12)160(250)196-106(52-32-36-64-179-164(170)171)141(231)193-105(49-29-33-61-167)143(233)203-118(76-123(168)218)151(241)201-115(73-98-45-25-20-26-46-98)152(242)211-135(92(13)14)163(253)214-68-40-56-122(214)157(247)212-136(94(16)216)162(252)205-119(77-130(225)226)154(244)208-131(88(5)6)158(248)186-83-129(224)213-67-39-55-121(213)156(246)204-114(72-97-43-23-19-24-44-97)147(237)188-93(15)138(228)198-111(137(169)227)71-96-41-21-18-22-42-96/h18-28,41-48,78-79,85-94,103-122,131-136,182,215-216H,29-40,49-77,80-84,167H2,1-17H3,(H2,168,218)(H2,169,227)(H,176,187)(H,177,219)(H,178,220)(H,183,221)(H,184,229)(H,185,230)(H,186,248)(H,188,237)(H,189,217)(H,190,222)(H,191,232)(H,192,238)(H,193,231)(H,194,240)(H,195,245)(H,196,250)(H,197,249)(H,198,228)(H,199,234)(H,200,235)(H,201,241)(H,202,236)(H,203,233)(H,204,246)(H,205,252)(H,206,239)(H,207,223)(H,208,244)(H,209,243)(H,210,251)(H,211,242)(H,212,247)(H,225,226)(H4,170,171,179)(H4,172,173,180)(H4,174,175,181)/t93-,94+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,131-,132-,133-,134-,135-,136-/m0/s1
InChIKey
WKTOEIRIAWMLPL-KFCCYEGLSA-NWKTOEIRIAWMLPL-KFCCYEGLSA-N
Provenance
Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.
- Method
- LigQ domain
- Source
- ChEMBL
- Binding sites
- PF00214
External resources
Open this ligand in third-party databases and cheminformatics tools.
- ChEMBL ChEMBL compound CHEMBL526728 →
- UniProt UniProt P06881 (homolog) →
- PubChem PubChem (by InChIKey) →
- Cheminformatics SwissADME prediction →
- Cheminformatics SwissTargetPrediction →
- Web Google Scholar (search “CHEMBL526728”) →
Other ligands for this protein
Quick navigation to other ligands bound to P35318.
ChEMBL 99
Compounds with measured inhibitory activity on this target (higher pchembl = more potent).
Compound
Potency (pchembl)
ZINC 50
Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).
Compound
Similarity (Tanimoto)